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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-chloro-N-[2-(2,4-dichlorophenyl)ethyl]pyrimidin-4-amine 6-chloro-N-[2-(2,4-dichloropheny…

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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 8.12 -6.09 1 3 0 38 302.592 4 ↓

Analogs

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Popular Name: (1S)-2-[(6-chloropyrimidin-4-yl)amino]-1-phenyl-ethanol (1S)-2-[(6-chloropyrimidin-4-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) 1.83 4.06 -6.52 2 4 0 58 249.701 4 ↓

Analogs

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Popular Name: (1R)-2-[(6-chloropyrimidin-4-yl)amino]-1-phenyl-ethanol (1R)-2-[(6-chloropyrimidin-4-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) 1.83 4.14 -6.45 2 4 0 58 249.701 4 ↓

Analogs

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Popular Name: 6-chloro-N-[2-(3-fluorophenyl)ethyl]pyrimidin-4-amine 6-chloro-N-[2-(3-fluorophenyl)et…

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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) 2.96 7.3 -6.89 1 3 0 38 251.692 4 ↓

Analogs

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Popular Name: 4-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]phenol 4-[2-[(6-chloropyrimidin-4-yl)am…

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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) 2.34 4.38 -7.57 2 4 0 58 249.701 4 ↓

Analogs

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Popular Name: 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-pyrimidin-4-amine 2-chloro-N-[2-(3,4-dimethoxyphen…

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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) 2.88 6.41 -11.15 1 5 0 56 307.781 6 ↓

Analogs

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Popular Name: 2-chloro-N-[2-(4-methoxyphenyl)ethyl]-6-methyl-pyrimidin-4-amine 2-chloro-N-[2-(4-methoxyphenyl)e…

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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) 3.29 6.52 -8.57 1 4 0 47 277.755 5 ↓

Analogs

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Popular Name: 2-chloro-N-[2-(2-fluorophenyl)ethyl]-6-methyl-pyrimidin-4-amine 2-chloro-N-[2-(2-fluorophenyl)et…

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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 7.26 -7.76 1 3 0 38 265.719 4 ↓

Analogs

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Popular Name: 2-chloro-6-methyl-N-phenethyl-pyrimidin-4-amine 2-chloro-6-methyl-N-phenethyl-py…

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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) 3.24 7.22 -6.77 1 3 0 38 247.729 4 ↓

Analogs

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Popular Name: (1R)-2-[(2-chloro-6-methyl-pyrimidin-4-yl)amino]-1-phenyl-ethanol (1R)-2-[(2-chloro-6-methyl-pyrim…

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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) 2.25 4.12 -8.28 2 4 0 58 263.728 4 ↓

Analogs

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Popular Name: (1S)-2-[(2-chloro-6-methyl-pyrimidin-4-yl)amino]-1-phenyl-ethanol (1S)-2-[(2-chloro-6-methyl-pyrim…

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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) 2.25 4.05 -8.38 2 4 0 58 263.728 4 ↓

Analogs

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Popular Name: 2-chloro-N-[2-(3-fluorophenyl)ethyl]-6-methyl-pyrimidin-4-amine 2-chloro-N-[2-(3-fluorophenyl)et…

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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) 3.38 7.28 -8.27 1 3 0 38 265.719 4 ↓

Analogs

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Popular Name: 4-[2-[(2-chloro-6-methyl-pyrimidin-4-yl)amino]ethyl]phenol 4-[2-[(2-chloro-6-methyl-pyrimid…

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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) 2.76 4.36 -9.08 2 4 0 58 263.728 4 ↓

Analogs

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Popular Name: 2-chloro-N-[2-(4-chlorophenyl)ethyl]-6-methyl-pyrimidin-4-amine 2-chloro-N-[2-(4-chlorophenyl)et…

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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 7.74 -7.66 1 3 0 38 282.174 4 ↓

Analogs

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Popular Name: 2-chloro-6-methyl-N-[2-(m-tolyl)ethyl]pyrimidin-4-amine 2-chloro-6-methyl-N-[2-(m-tolyl)…

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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 7.88 -6.8 1 3 0 38 261.756 4 ↓

Analogs

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Popular Name: 6-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-pyrimidin-4-amine 6-chloro-N-[2-(3,4-dimethoxyphen…

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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) 2.55 6.38 -10.17 1 5 0 56 307.781 6 ↓

Analogs

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Popular Name: 6-chloro-N-[2-(4-fluorophenyl)ethyl]-2-methyl-pyrimidin-4-amine 6-chloro-N-[2-(4-fluorophenyl)et…

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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) 3.07 7.26 -7.25 1 3 0 38 265.719 4 ↓

Analogs

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Popular Name: 6-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-methyl-pyrimidin-4-amine 6-chloro-N-[2-(4-methoxyphenyl)e…

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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) 2.96 6.49 -7.38 1 4 0 47 277.755 5 ↓

Analogs

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Popular Name: 6-chloro-N-[2-(2-fluorophenyl)ethyl]-2-methyl-pyrimidin-4-amine 6-chloro-N-[2-(2-fluorophenyl)et…

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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) 3.02 7.23 -6.63 1 3 0 38 265.719 4 ↓

Analogs

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Popular Name: 6-chloro-2-methyl-N-phenethyl-pyrimidin-4-amine 6-chloro-2-methyl-N-phenethyl-py…

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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) 2.90 7.19 -5.65 1 3 0 38 247.729 4 ↓

Analogs

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Popular Name: (1R)-2-[(6-chloro-2-methyl-pyrimidin-4-yl)amino]-1-phenyl-ethanol (1R)-2-[(6-chloro-2-methyl-pyrim…

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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) 1.91 4.09 -6.68 2 4 0 58 263.728 4 ↓

Analogs

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Popular Name: (1S)-2-[(6-chloro-2-methyl-pyrimidin-4-yl)amino]-1-phenyl-ethanol (1S)-2-[(6-chloro-2-methyl-pyrim…

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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) 1.91 4.02 -6.78 2 4 0 58 263.728 4 ↓

Analogs

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Popular Name: 6-chloro-N-[2-(3-fluorophenyl)ethyl]-2-methyl-pyrimidin-4-amine 6-chloro-N-[2-(3-fluorophenyl)et…

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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) 3.04 7.26 -7.13 1 3 0 38 265.719 4 ↓

Analogs

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Popular Name: 4-[2-[(6-chloro-2-methyl-pyrimidin-4-yl)amino]ethyl]phenol 4-[2-[(6-chloro-2-methyl-pyrimid…

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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) 2.43 4.33 -7.8 2 4 0 58 263.728 4 ↓

Analogs

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Popular Name: 6-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methyl-pyrimidin-4-amine 6-chloro-N-[2-(4-chlorophenyl)et…

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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) 3.58 7.71 -6.56 1 3 0 38 282.174 4 ↓

Analogs

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Popular Name: 6-chloro-2-methyl-N-[2-(m-tolyl)ethyl]pyrimidin-4-amine 6-chloro-2-methyl-N-[2-(m-tolyl)…

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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) 3.33 7.85 -5.63 1 3 0 38 261.756 4 ↓

Analogs

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Popular Name: N-[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]-2-isopropyl-6-methyl-pyrimidin-4-amine N-[(1S)-2-(4-fluorophenyl)-1-met…

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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) 3.88 9.95 -28.76 2 3 1 39 288.39 5 ↓
Mid Mid (pH 6-8) 3.88 9.47 -8.7 1 3 0 38 287.382 5 ↓

Analogs

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Popular Name: N-[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]-2-isopropyl-6-methyl-pyrimidin-4-amine N-[(1R)-2-(4-fluorophenyl)-1-met…

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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) 3.88 9.93 -28.78 2 3 1 39 288.39 5 ↓
Mid Mid (pH 6-8) 3.88 9.45 -8.65 1 3 0 38 287.382 5 ↓

Analogs

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Popular Name: N-[(1S)-2-(4-fluorophenyl)-1-methyl-ethyl]-2,6-dimethyl-pyrimidin-4-amine N-[(1S)-2-(4-fluorophenyl)-1-met…

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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) 2.82 8.67 -30.31 2 3 1 39 260.336 4 ↓
Mid Mid (pH 6-8) 2.82 8.27 -9.02 1 3 0 38 259.328 4 ↓

Analogs

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Popular Name: N-[(1R)-2-(4-fluorophenyl)-1-methyl-ethyl]-2,6-dimethyl-pyrimidin-4-amine N-[(1R)-2-(4-fluorophenyl)-1-met…

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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) 2.82 8.66 -30.3 2 3 1 39 260.336 4 ↓
Mid Mid (pH 6-8) 2.82 8.25 -9.01 1 3 0 38 259.328 4 ↓

Analogs

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Popular Name: (1R)-N'-(6-isopropylpyrimidin-4-yl)-1-phenyl-ethane-1,2-diamine (1R)-N'-(6-isopropylpyrimidin-4-…

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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) 0.60 6.23 -50.79 4 4 1 65 257.361 5 ↓
Hi High (pH 8-9.5) 0.60 5.88 -5.73 3 4 0 64 256.353 5 ↓
Mid Mid (pH 6-8) 0.60 6.88 -99 5 4 2 67 258.369 5 ↓

Analogs

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Popular Name: (1S)-N'-(6-isopropylpyrimidin-4-yl)-1-phenyl-ethane-1,2-diamine (1S)-N'-(6-isopropylpyrimidin-4-…

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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) 0.60 6.23 -50.78 4 4 1 65 257.361 5 ↓
Hi High (pH 8-9.5) 0.60 5.79 -5.56 3 4 0 64 256.353 5 ↓
Mid Mid (pH 6-8) 0.60 6.88 -99.02 5 4 2 67 258.369 5 ↓

Analogs

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Popular Name: (1S)-1-phenyl-N'-pyrimidin-4-yl-ethane-1,2-diamine (1S)-1-phenyl-N'-pyrimidin-4-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) -0.89 4.38 -50.46 4 4 1 65 215.28 4 ↓
Lo Low (pH 4.5-6) -0.89 4.87 -101.05 5 4 2 67 216.288 4 ↓

Analogs

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Popular Name: (1R)-1-phenyl-N'-pyrimidin-4-yl-ethane-1,2-diamine (1R)-1-phenyl-N'-pyrimidin-4-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) -0.89 4.38 -50.47 4 4 1 65 215.28 4 ↓
Lo Low (pH 4.5-6) -0.89 4.88 -101.07 5 4 2 67 216.288 4 ↓

Analogs

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Popular Name: (1R)-N'-(2-isopropyl-6-methyl-pyrimidin-4-yl)-1-phenyl-ethane-1,2-diamine (1R)-N'-(2-isopropyl-6-methyl-py…

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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) 0.69 6.15 -50.21 4 4 1 65 271.388 5 ↓
Hi High (pH 8-9.5) 0.69 5.81 -6.14 3 4 0 64 270.38 5 ↓
Mid Mid (pH 6-8) 0.69 6.64 -95.91 5 4 2 67 272.396 5 ↓

Analogs

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Popular Name: (1S)-N'-(2-isopropyl-6-methyl-pyrimidin-4-yl)-1-phenyl-ethane-1,2-diamine (1S)-N'-(2-isopropyl-6-methyl-py…

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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) 0.69 6.15 -50.2 4 4 1 65 271.388 5 ↓
Hi High (pH 8-9.5) 0.69 5.71 -6.05 3 4 0 64 270.38 5 ↓
Mid Mid (pH 6-8) 0.69 6.64 -95.89 5 4 2 67 272.396 5 ↓

Analogs

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Popular Name: (1R)-N'-(2,6-dimethylpyrimidin-4-yl)-1-phenyl-ethane-1,2-diamine (1R)-N'-(2,6-dimethylpyrimidin-4…

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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) -0.36 4.96 -50.8 4 4 1 65 243.334 4 ↓
Hi High (pH 8-9.5) -0.36 4.52 -6.36 3 4 0 64 242.326 4 ↓
Mid Mid (pH 6-8) -0.36 5.36 -96.42 5 4 2 67 244.342 4 ↓

Analogs

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Popular Name: (1S)-N'-(2,6-dimethylpyrimidin-4-yl)-1-phenyl-ethane-1,2-diamine (1S)-N'-(2,6-dimethylpyrimidin-4…

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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) -0.36 4.96 -50.83 4 4 1 65 243.334 4 ↓
Hi High (pH 8-9.5) -0.36 4.61 -6.42 3 4 0 64 242.326 4 ↓
Mid Mid (pH 6-8) -0.36 5.36 -96.45 5 4 2 67 244.342 4 ↓

Analogs

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Popular Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-pyrimidin-4-amine N-[2-(3,4-dimethoxyphenyl)ethyl]…

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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) 1.53 5.97 -10.51 1 5 0 56 273.336 6 ↓
Mid Mid (pH 6-8) 1.53 6.41 -36.55 2 5 1 58 274.344 6 ↓

Analogs

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Popular Name: (1R)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methylpyrimidin-4-yl)ethane-1,2-diamine (1R)-1-(3-methoxyphenyl)-N,N-dim…

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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) 1.73 7.16 -47.45 2 5 1 51 287.387 6 ↓
Mid Mid (pH 6-8) 1.73 4.62 -7.1 1 5 0 50 286.379 6 ↓
Mid Mid (pH 6-8) 1.73 7.61 -93.22 3 5 2 53 288.395 6 ↓

Analogs

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Popular Name: (1S)-1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methylpyrimidin-4-yl)ethane-1,2-diamine (1S)-1-(3-methoxyphenyl)-N,N-dim…

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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) 1.73 7.16 -47.7 2 5 1 51 287.387 6 ↓
Mid Mid (pH 6-8) 1.73 5.1 -7.54 1 5 0 50 286.379 6 ↓
Mid Mid (pH 6-8) 1.73 7.61 -93.22 3 5 2 53 288.395 6 ↓

Analogs

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Popular Name: N-[2-(4-fluorophenyl)ethyl]-2-methyl-pyrimidin-4-amine N-[2-(4-fluorophenyl)ethyl]-2-me…

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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) 2.05 6.84 -7.62 1 3 0 38 231.274 4 ↓
Mid Mid (pH 6-8) 2.05 7.28 -33.91 2 3 1 39 232.282 4 ↓

Analogs

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Popular Name: (1R)-N,N-diethyl-N'-(2-methylpyrimidin-4-yl)-1-phenyl-ethane-1,2-diamine (1R)-N,N-diethyl-N'-(2-methylpyr…

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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) 2.44 8.98 -36.71 2 4 1 42 285.415 7 ↓
Hi High (pH 8-9.5) 2.44 7.23 -5.29 1 4 0 41 284.407 7 ↓
Mid Mid (pH 6-8) 2.44 9.42 -85.21 3 4 2 43 286.423 7 ↓

Analogs

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Popular Name: (1S)-N,N-diethyl-N'-(2-methylpyrimidin-4-yl)-1-phenyl-ethane-1,2-diamine (1S)-N,N-diethyl-N'-(2-methylpyr…

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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) 2.44 8.48 -37.19 2 4 1 42 285.415 7 ↓
Hi High (pH 8-9.5) 2.44 6.79 -5.49 1 4 0 41 284.407 7 ↓
Mid Mid (pH 6-8) 2.44 8.93 -85.54 3 4 2 43 286.423 7 ↓

Analogs

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Popular Name: N-[2-(4-methoxyphenyl)ethyl]-2-methyl-pyrimidin-4-amine N-[2-(4-methoxyphenyl)ethyl]-2-m…

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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) 1.94 6.07 -7.87 1 4 0 47 243.31 5 ↓
Mid Mid (pH 6-8) 1.94 6.51 -33.32 2 4 1 48 244.318 5 ↓

Analogs

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Popular Name: N-[2-(2-fluorophenyl)ethyl]-2-methyl-pyrimidin-4-amine N-[2-(2-fluorophenyl)ethyl]-2-me…

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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) 2.00 6.81 -7.3 1 3 0 38 231.274 4 ↓
Mid Mid (pH 6-8) 2.00 7.25 -31.27 2 3 1 39 232.282 4 ↓

Analogs

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Popular Name: N-[2-(2,4-dichlorophenyl)ethyl]-2-methyl-pyrimidin-4-amine N-[2-(2,4-dichlorophenyl)ethyl]-…

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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) 3.17 7.7 -6.78 1 3 0 38 282.174 4 ↓
Mid Mid (pH 6-8) 3.17 8.14 -32.24 2 3 1 39 283.182 4 ↓

Analogs

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Popular Name: (1R)-2-[(2-methylpyrimidin-4-yl)amino]-1-phenyl-ethanol (1R)-2-[(2-methylpyrimidin-4-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) 0.89 3.67 -7.52 2 4 0 58 229.283 4 ↓
Mid Mid (pH 6-8) 0.89 4.12 -32.87 3 4 1 59 230.291 4 ↓

Analogs

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Popular Name: (1S)-2-[(2-methylpyrimidin-4-yl)amino]-1-phenyl-ethanol (1S)-2-[(2-methylpyrimidin-4-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) 0.89 3.6 -7.56 2 4 0 58 229.283 4 ↓
Mid Mid (pH 6-8) 0.89 4.04 -33.01 3 4 1 59 230.291 4 ↓

Analogs

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Popular Name: N-[2-(3-fluorophenyl)ethyl]-2-methyl-pyrimidin-4-amine N-[2-(3-fluorophenyl)ethyl]-2-me…

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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) 2.02 6.84 -7.57 1 3 0 38 231.274 4 ↓
Mid Mid (pH 6-8) 2.02 7.28 -33.31 2 3 1 39 232.282 4 ↓

Parameters Provided:

ring.id = 21804
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 21804 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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