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Analogs

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Popular Name: 2-[4-[(1R)-1-aminoethyl]-2-chloro-phenyl]sulfanyl-6-propyl-1H-pyrimidin-4-one 2-[4-[(1R)-1-aminoethyl]-2-chlor…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.35 4.21 -70.19 3 4 0 76 323.849 5 ↓
Hi High (pH 8-9.5) 2.35 3.92 -48.31 2 4 -1 75 322.841 5 ↓
Lo Low (pH 4.5-6) 1.90 5.52 -55.3 4 4 1 73 324.857 5 ↓

Analogs

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Popular Name: 2-[4-[(1S)-1-aminoethyl]-2-chloro-phenyl]sulfanyl-6-propyl-1H-pyrimidin-4-one 2-[4-[(1S)-1-aminoethyl]-2-chlor…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.35 4.22 -75.97 3 4 0 76 323.849 5 ↓
Hi High (pH 8-9.5) 2.35 3.88 -48.37 2 4 -1 75 322.841 5 ↓
Lo Low (pH 4.5-6) 1.90 5.52 -58.91 4 4 1 73 324.857 5 ↓

Analogs

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Popular Name: 2-[4-[(1R)-1-aminoethyl]-2-bromo-phenyl]sulfanyl-6-propyl-1H-pyrimidin-4-one 2-[4-[(1R)-1-aminoethyl]-2-bromo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.48 4.29 -69.78 3 4 0 76 368.3 5 ↓
Hi High (pH 8-9.5) 2.48 3.99 -47.94 2 4 -1 75 367.292 5 ↓
Lo Low (pH 4.5-6) 2.03 5.6 -55.1 4 4 1 73 369.308 5 ↓

Analogs

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Popular Name: 2-[4-[(1S)-1-aminoethyl]-2-bromo-phenyl]sulfanyl-6-propyl-1H-pyrimidin-4-one 2-[4-[(1S)-1-aminoethyl]-2-bromo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.48 4.29 -75.56 3 4 0 76 368.3 5 ↓
Hi High (pH 8-9.5) 2.48 3.96 -48.02 2 4 -1 75 367.292 5 ↓
Lo Low (pH 4.5-6) 2.03 5.6 -58.67 4 4 1 73 369.308 5 ↓

Analogs

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Popular Name: 2-[2-chloro-4-[(1R)-1-(methylamino)ethyl]phenyl]sulfanyl-6-methyl-1H-pyrimidin-4-one 2-[2-chloro-4-[(1R)-1-(methylami…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.53 4.42 -65.24 2 4 0 65 309.822 4 ↓
Hi High (pH 8-9.5) 3.53 3.25 -49.83 1 4 -1 61 308.814 4 ↓
Lo Low (pH 4.5-6) 3.07 5.77 -51.08 3 4 1 62 310.83 4 ↓

Analogs

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Popular Name: 2-[2-chloro-4-[(1S)-1-(methylamino)ethyl]phenyl]sulfanyl-6-methyl-1H-pyrimidin-4-one 2-[2-chloro-4-[(1S)-1-(methylami…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.53 4.43 -70.53 2 4 0 65 309.822 4 ↓
Hi High (pH 8-9.5) 3.53 3.26 -48.08 1 4 -1 61 308.814 4 ↓
Lo Low (pH 4.5-6) 3.07 5.77 -54.51 3 4 1 62 310.83 4 ↓

Analogs

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Popular Name: 2-[2-chloro-4-[(1S)-1-(ethylamino)ethyl]phenyl]sulfanyl-6-methyl-1H-pyrimidin-4-one 2-[2-chloro-4-[(1S)-1-(ethylamin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.91 5.27 -66.96 2 4 0 65 323.849 5 ↓
Hi High (pH 8-9.5) 3.91 4.18 -49.55 1 4 -1 61 322.841 5 ↓
Lo Low (pH 4.5-6) 3.45 6.64 -52.53 3 4 1 62 324.857 5 ↓

Analogs

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Popular Name: 2-[2-chloro-4-[(1R)-1-(ethylamino)ethyl]phenyl]sulfanyl-6-methyl-1H-pyrimidin-4-one 2-[2-chloro-4-[(1R)-1-(ethylamin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.91 5.27 -71.11 2 4 0 65 323.849 5 ↓
Hi High (pH 8-9.5) 3.91 4.16 -46.95 1 4 -1 61 322.841 5 ↓
Lo Low (pH 4.5-6) 3.45 6.64 -55.35 3 4 1 62 324.857 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(1R)-1-aminoethyl]-2-chloro-phenyl]sulfanyl-6-methyl-1H-pyrimidin-4-one 2-[4-[(1R)-1-aminoethyl]-2-chlor…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.28 2.65 -70.53 3 4 0 76 295.795 3 ↓
Hi High (pH 8-9.5) 1.28 2.31 -49.77 2 4 -1 75 294.787 3 ↓
Lo Low (pH 4.5-6) 0.82 4 -56.31 4 4 1 73 296.803 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(1S)-1-aminoethyl]-2-chloro-phenyl]sulfanyl-6-methyl-1H-pyrimidin-4-one 2-[4-[(1S)-1-aminoethyl]-2-chlor…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.28 2.65 -76.3 3 4 0 76 295.795 3 ↓
Hi High (pH 8-9.5) 1.28 2.35 -49.17 2 4 -1 75 294.787 3 ↓
Lo Low (pH 4.5-6) 0.82 4 -60.01 4 4 1 73 296.803 3 ↓

Analogs

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Popular Name: 2-[2-bromo-4-[(1R)-1-(methylamino)ethyl]phenyl]sulfanyl-6-methyl-1H-pyrimidin-4-one 2-[2-bromo-4-[(1R)-1-(methylamin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.66 4.49 -64.77 2 4 0 65 354.273 4 ↓
Hi High (pH 8-9.5) 3.66 3.32 -49.43 1 4 -1 61 353.265 4 ↓
Lo Low (pH 4.5-6) 3.21 5.87 -50.94 3 4 1 62 355.281 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-bromo-4-[(1S)-1-(methylamino)ethyl]phenyl]sulfanyl-6-methyl-1H-pyrimidin-4-one 2-[2-bromo-4-[(1S)-1-(methylamin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.66 4.49 -70.07 2 4 0 65 354.273 4 ↓
Hi High (pH 8-9.5) 3.66 3.32 -47.69 1 4 -1 61 353.265 4 ↓
Lo Low (pH 4.5-6) 3.21 5.87 -54.29 3 4 1 62 355.281 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-bromo-4-[(1S)-1-(ethylamino)ethyl]phenyl]sulfanyl-6-methyl-1H-pyrimidin-4-one 2-[2-bromo-4-[(1S)-1-(ethylamino…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.04 5.34 -66.59 2 4 0 65 368.3 5 ↓
Hi High (pH 8-9.5) 4.04 4.26 -49.08 1 4 -1 61 367.292 5 ↓
Lo Low (pH 4.5-6) 3.58 6.72 -52.5 3 4 1 62 369.308 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-bromo-4-[(1R)-1-(ethylamino)ethyl]phenyl]sulfanyl-6-methyl-1H-pyrimidin-4-one 2-[2-bromo-4-[(1R)-1-(ethylamino…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.04 5.34 -70.77 2 4 0 65 368.3 5 ↓
Hi High (pH 8-9.5) 4.04 4.24 -46.52 1 4 -1 61 367.292 5 ↓
Lo Low (pH 4.5-6) 3.58 6.73 -55.25 3 4 1 62 369.308 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(1R)-1-aminoethyl]-2-bromo-phenyl]sulfanyl-6-methyl-1H-pyrimidin-4-one 2-[4-[(1R)-1-aminoethyl]-2-bromo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.41 2.72 -70.09 3 4 0 76 340.246 3 ↓
Hi High (pH 8-9.5) 1.41 2.39 -49.3 2 4 -1 75 339.238 3 ↓
Lo Low (pH 4.5-6) 0.95 4.09 -56.1 4 4 1 73 341.254 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(1S)-1-aminoethyl]-2-bromo-phenyl]sulfanyl-6-methyl-1H-pyrimidin-4-one 2-[4-[(1S)-1-aminoethyl]-2-bromo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.41 2.72 -75.83 3 4 0 76 340.246 3 ↓
Hi High (pH 8-9.5) 1.41 2.43 -48.71 2 4 -1 75 339.238 3 ↓
Lo Low (pH 4.5-6) 0.95 4.09 -59.77 4 4 1 73 341.254 3 ↓

Analogs

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Popular Name: (1S)-1-(3-chloro-4-pyrimidin-2-ylsulfanyl-phenyl)-N-methyl-ethanamine (1S)-1-(3-chloro-4-pyrimidin-2-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.97 7.09 -49.27 2 3 1 42 280.804 4 ↓
Hi High (pH 8-9.5) 2.97 5.92 -7.32 1 3 0 38 279.796 4 ↓

Analogs

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Popular Name: (1R)-1-(3-chloro-4-pyrimidin-2-ylsulfanyl-phenyl)-N-methyl-ethanamine (1R)-1-(3-chloro-4-pyrimidin-2-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.97 7.09 -49.18 2 3 1 42 280.804 4 ↓
Hi High (pH 8-9.5) 2.97 5.92 -8.2 1 3 0 38 279.796 4 ↓

Analogs

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Popular Name: (1S)-1-(3-chloro-4-pyrimidin-2-ylsulfanyl-phenyl)-N-ethyl-ethanamine (1S)-1-(3-chloro-4-pyrimidin-2-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.35 7.93 -47.87 2 3 1 42 294.831 5 ↓
Hi High (pH 8-9.5) 3.35 6.85 -7.97 1 3 0 38 293.823 5 ↓

Analogs

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Popular Name: (1R)-1-(3-chloro-4-pyrimidin-2-ylsulfanyl-phenyl)-N-ethyl-ethanamine (1R)-1-(3-chloro-4-pyrimidin-2-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.35 7.94 -47.79 2 3 1 42 294.831 5 ↓
Hi High (pH 8-9.5) 3.35 6.83 -7.18 1 3 0 38 293.823 5 ↓

Analogs

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Popular Name: N-[(1S)-1-(3-chloro-4-pyrimidin-2-ylsulfanyl-phenyl)ethyl]propan-1-amine N-[(1S)-1-(3-chloro-4-pyrimidin-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.85 8.71 -48.84 2 3 1 42 308.858 6 ↓
Hi High (pH 8-9.5) 3.85 7.6 -7.91 1 3 0 38 307.85 6 ↓

Analogs

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Popular Name: N-[(1R)-1-(3-chloro-4-pyrimidin-2-ylsulfanyl-phenyl)ethyl]propan-1-amine N-[(1R)-1-(3-chloro-4-pyrimidin-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.85 8.69 -48.7 2 3 1 42 308.858 6 ↓
Hi High (pH 8-9.5) 3.85 7.58 -7.08 1 3 0 38 307.85 6 ↓

Analogs

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Popular Name: (1S)-1-(3-chloro-4-pyrimidin-2-ylsulfanyl-phenyl)ethanamine (1S)-1-(3-chloro-4-pyrimidin-2-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.72 5.33 -55.16 3 3 1 53 266.777 3 ↓
Hi High (pH 8-9.5) 0.72 4.99 -8.12 2 3 0 52 265.769 3 ↓

Analogs

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Popular Name: (1R)-1-(3-chloro-4-pyrimidin-2-ylsulfanyl-phenyl)ethanamine (1R)-1-(3-chloro-4-pyrimidin-2-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.72 5.32 -55.05 3 3 1 53 266.777 3 ↓
Hi High (pH 8-9.5) 0.72 4.99 -8.55 2 3 0 52 265.769 3 ↓

Analogs

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Popular Name: (1S)-1-(3-bromo-4-pyrimidin-2-ylsulfanyl-phenyl)-N-methyl-ethanamine (1S)-1-(3-bromo-4-pyrimidin-2-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.10 7.16 -49.22 2 3 1 42 325.255 4 ↓
Hi High (pH 8-9.5) 3.10 5.99 -7.17 1 3 0 38 324.247 4 ↓

Analogs

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Popular Name: (1R)-1-(3-bromo-4-pyrimidin-2-ylsulfanyl-phenyl)-N-methyl-ethanamine (1R)-1-(3-bromo-4-pyrimidin-2-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.10 7.17 -49.15 2 3 1 42 325.255 4 ↓
Hi High (pH 8-9.5) 3.10 5.99 -8.03 1 3 0 38 324.247 4 ↓

Analogs

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Popular Name: (1S)-1-(3-bromo-4-pyrimidin-2-ylsulfanyl-phenyl)-N-ethyl-ethanamine (1S)-1-(3-bromo-4-pyrimidin-2-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.48 8.01 -47.82 2 3 1 42 339.282 5 ↓
Hi High (pH 8-9.5) 3.48 6.92 -7.84 1 3 0 38 338.274 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-bromo-4-pyrimidin-2-ylsulfanyl-phenyl)-N-ethyl-ethanamine (1R)-1-(3-bromo-4-pyrimidin-2-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.48 8.01 -47.75 2 3 1 42 339.282 5 ↓
Hi High (pH 8-9.5) 3.48 6.9 -6.99 1 3 0 38 338.274 5 ↓

Analogs

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Popular Name: N-[(1S)-1-(3-bromo-4-pyrimidin-2-ylsulfanyl-phenyl)ethyl]propan-1-amine N-[(1S)-1-(3-bromo-4-pyrimidin-2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.98 8.77 -48.65 2 3 1 42 353.309 6 ↓
Hi High (pH 8-9.5) 3.98 7.68 -7.75 1 3 0 38 352.301 6 ↓

Analogs

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Popular Name: N-[(1R)-1-(3-bromo-4-pyrimidin-2-ylsulfanyl-phenyl)ethyl]propan-1-amine N-[(1R)-1-(3-bromo-4-pyrimidin-2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.98 8.77 -48.62 2 3 1 42 353.309 6 ↓
Hi High (pH 8-9.5) 3.98 7.66 -6.96 1 3 0 38 352.301 6 ↓

Analogs

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Popular Name: (1S)-1-(3-bromo-4-pyrimidin-2-ylsulfanyl-phenyl)ethanamine (1S)-1-(3-bromo-4-pyrimidin-2-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.85 5.4 -55.07 3 3 1 53 311.228 3 ↓
Hi High (pH 8-9.5) 0.85 5.07 -7.96 2 3 0 52 310.22 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-bromo-4-pyrimidin-2-ylsulfanyl-phenyl)ethanamine (1R)-1-(3-bromo-4-pyrimidin-2-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.85 5.39 -55.01 3 3 1 53 311.228 3 ↓
Hi High (pH 8-9.5) 0.85 5.07 -8.45 2 3 0 52 310.22 3 ↓

Analogs

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Popular Name: 2-[2-chloro-4-[(1S)-1-(methylamino)ethyl]phenyl]sulfanylpyrimidin-4-ol 2-[2-chloro-4-[(1S)-1-(methylami…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.09 3.74 -82.14 2 4 0 65 295.795 4 ↓
Hi High (pH 8-9.5) 3.09 2.56 -47.15 1 4 -1 61 294.787 4 ↓
Lo Low (pH 4.5-6) 2.63 5.21 -54.98 3 4 1 62 296.803 4 ↓

Analogs

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Popular Name: 2-[2-chloro-4-[(1R)-1-(methylamino)ethyl]phenyl]sulfanylpyrimidin-4-ol 2-[2-chloro-4-[(1R)-1-(methylami…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.09 3.74 -81.3 2 4 0 65 295.795 4 ↓
Hi High (pH 8-9.5) 3.09 2.56 -48.68 1 4 -1 61 294.787 4 ↓
Lo Low (pH 4.5-6) 2.63 5.21 -57.94 3 4 1 62 296.803 4 ↓

Analogs

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Popular Name: 2-[2-chloro-4-[(1S)-1-(ethylamino)ethyl]phenyl]sulfanylpyrimidin-4-ol 2-[2-chloro-4-[(1S)-1-(ethylamin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.47 4.57 -80.44 2 4 0 65 309.822 5 ↓
Hi High (pH 8-9.5) 3.47 3.49 -48.18 1 4 -1 61 308.814 5 ↓
Lo Low (pH 4.5-6) 3.01 6.07 -53.66 3 4 1 62 310.83 5 ↓

Analogs

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Popular Name: 2-[2-chloro-4-[(1R)-1-(ethylamino)ethyl]phenyl]sulfanylpyrimidin-4-ol 2-[2-chloro-4-[(1R)-1-(ethylamin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.47 4.56 -79.59 2 4 0 65 309.822 5 ↓
Hi High (pH 8-9.5) 3.47 3.47 -46.84 1 4 -1 61 308.814 5 ↓
Lo Low (pH 4.5-6) 3.01 6.05 -56.35 3 4 1 62 310.83 5 ↓

Analogs

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Popular Name: 2-[2-chloro-4-[(1S)-1-(propylamino)ethyl]phenyl]sulfanylpyrimidin-4-ol 2-[2-chloro-4-[(1S)-1-(propylami…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.97 5.34 -81.03 2 4 0 65 323.849 6 ↓
Hi High (pH 8-9.5) 3.97 4.25 -48.06 1 4 -1 61 322.841 6 ↓
Lo Low (pH 4.5-6) 3.51 6.81 -54.46 3 4 1 62 324.857 6 ↓

Analogs

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Popular Name: 2-[2-chloro-4-[(1R)-1-(propylamino)ethyl]phenyl]sulfanylpyrimidin-4-ol 2-[2-chloro-4-[(1R)-1-(propylami…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.97 5.33 -80.22 2 4 0 65 323.849 6 ↓
Hi High (pH 8-9.5) 3.97 4.23 -46.74 1 4 -1 61 322.841 6 ↓
Lo Low (pH 4.5-6) 3.51 6.81 -57.26 3 4 1 62 324.857 6 ↓

Analogs

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Popular Name: 2-[4-[(1S)-1-aminoethyl]-2-chloro-phenyl]sulfanylpyrimidin-4-ol 2-[4-[(1S)-1-aminoethyl]-2-chlor…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.84 1.97 -88.4 3 4 0 76 281.768 3 ↓
Hi High (pH 8-9.5) 0.84 1.64 -48.59 2 4 -1 75 280.76 3 ↓
Lo Low (pH 4.5-6) 0.38 3.44 -60.42 4 4 1 73 282.776 3 ↓

Analogs

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Popular Name: 2-[4-[(1R)-1-aminoethyl]-2-chloro-phenyl]sulfanylpyrimidin-4-ol 2-[4-[(1R)-1-aminoethyl]-2-chlor…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.84 1.95 -87.43 3 4 0 76 281.768 3 ↓
Hi High (pH 8-9.5) 0.84 1.66 -47.68 2 4 -1 75 280.76 3 ↓
Lo Low (pH 4.5-6) 0.38 3.44 -63.67 4 4 1 73 282.776 3 ↓

Analogs

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Popular Name: 2-[2-bromo-4-[(1S)-1-(methylamino)ethyl]phenyl]sulfanylpyrimidin-4-ol 2-[2-bromo-4-[(1S)-1-(methylamin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.22 3.8 -81.11 2 4 0 65 340.246 4 ↓
Hi High (pH 8-9.5) 3.22 2.63 -46.65 1 4 -1 61 339.238 4 ↓
Lo Low (pH 4.5-6) 2.77 5.3 -54.92 3 4 1 62 341.254 4 ↓

Analogs

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Popular Name: 2-[2-bromo-4-[(1R)-1-(methylamino)ethyl]phenyl]sulfanylpyrimidin-4-ol 2-[2-bromo-4-[(1R)-1-(methylamin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.22 3.81 -81.91 2 4 0 65 340.246 4 ↓
Hi High (pH 8-9.5) 3.22 2.63 -48 1 4 -1 61 339.238 4 ↓
Lo Low (pH 4.5-6) 2.77 5.3 -57.88 3 4 1 62 341.254 4 ↓

Analogs

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Popular Name: 2-[2-bromo-4-[(1S)-1-(ethylamino)ethyl]phenyl]sulfanylpyrimidin-4-ol 2-[2-bromo-4-[(1S)-1-(ethylamino…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.60 4.66 -79.36 2 4 0 65 354.273 5 ↓
Hi High (pH 8-9.5) 3.60 3.56 -48.19 1 4 -1 61 353.265 5 ↓
Lo Low (pH 4.5-6) 3.14 6.13 -53.58 3 4 1 62 355.281 5 ↓

Analogs

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Popular Name: 2-[2-bromo-4-[(1R)-1-(ethylamino)ethyl]phenyl]sulfanylpyrimidin-4-ol 2-[2-bromo-4-[(1R)-1-(ethylamino…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.60 4.64 -80.11 2 4 0 65 354.273 5 ↓
Hi High (pH 8-9.5) 3.60 3.54 -46.66 1 4 -1 61 353.265 5 ↓
Lo Low (pH 4.5-6) 3.14 6.14 -56.25 3 4 1 62 355.281 5 ↓

Analogs

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Popular Name: 2-[2-bromo-4-[(1S)-1-(propylamino)ethyl]phenyl]sulfanylpyrimidin-4-ol 2-[2-bromo-4-[(1S)-1-(propylamin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.10 5.41 -80.03 2 4 0 65 368.3 6 ↓
Hi High (pH 8-9.5) 4.10 4.3 -48.04 1 4 -1 61 367.292 6 ↓
Lo Low (pH 4.5-6) 3.64 6.92 -54.34 3 4 1 62 369.308 6 ↓

Analogs

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Popular Name: 2-[2-bromo-4-[(1R)-1-(propylamino)ethyl]phenyl]sulfanylpyrimidin-4-ol 2-[2-bromo-4-[(1R)-1-(propylamin…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.10 5.42 -80.78 2 4 0 65 368.3 6 ↓
Hi High (pH 8-9.5) 4.10 4.3 -46.49 1 4 -1 61 367.292 6 ↓
Lo Low (pH 4.5-6) 3.64 6.89 -57.15 3 4 1 62 369.308 6 ↓

Analogs

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Popular Name: 2-[4-[(1S)-1-aminoethyl]-2-bromo-phenyl]sulfanylpyrimidin-4-ol 2-[4-[(1S)-1-aminoethyl]-2-bromo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.97 2.04 -87.24 3 4 0 76 326.219 3 ↓
Hi High (pH 8-9.5) 0.97 1.71 -48.54 2 4 -1 75 325.211 3 ↓
Lo Low (pH 4.5-6) 0.51 3.53 -60.41 4 4 1 73 327.227 3 ↓

Analogs

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Popular Name: 2-[4-[(1R)-1-aminoethyl]-2-bromo-phenyl]sulfanylpyrimidin-4-ol 2-[4-[(1R)-1-aminoethyl]-2-bromo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.97 2.03 -88.13 3 4 0 76 326.219 3 ↓
Hi High (pH 8-9.5) 0.97 1.73 -47.42 2 4 -1 75 325.211 3 ↓
Lo Low (pH 4.5-6) 0.51 3.52 -63.65 4 4 1 73 327.227 3 ↓

Analogs

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Popular Name: 2-[2-chloro-4-[(1S)-1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine 2-[2-chloro-4-[(1S)-1-(methylami…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.62 4.59 -50.02 6 5 1 94 310.834 4 ↓
Hi High (pH 8-9.5) 2.62 3.41 -7.87 5 5 0 90 309.826 4 ↓

Analogs

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Popular Name: 2-[2-chloro-4-[(1R)-1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine 2-[2-chloro-4-[(1R)-1-(methylami…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.62 4.59 -50.24 6 5 1 94 310.834 4 ↓
Hi High (pH 8-9.5) 2.62 3.41 -8.65 5 5 0 90 309.826 4 ↓

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