UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20135889
20135889

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Popular Name: 4-chloro-2-cyclohexyl-6-propyl-pyrimidine 4-chloro-2-cyclohexyl-6-propyl-p…

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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) 4.32 8.17 -3.66 0 2 0 26 238.762 3 ↓

Analogs

8731073
8731073
20427062
20427062

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Popular Name: 4-tert-butyl-6-chloro-2-cyclohexyl-pyrimidine 4-tert-butyl-6-chloro-2-cyclohex…

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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) 4.97 8.44 -3.37 0 2 0 26 252.789 2 ↓

Analogs

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Popular Name: 4-chloro-2-cyclohexyl-6-ethyl-pyrimidine 4-chloro-2-cyclohexyl-6-ethyl-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) 3.82 7.39 -3.96 0 2 0 26 224.735 2 ↓

Analogs

8731073
8731073
20427062
20427062

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Popular Name: 4-chloro-2-cyclohexyl-6-isopropyl-pyrimidine 4-chloro-2-cyclohexyl-6-isopropy…

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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) 4.30 7.87 -3.58 0 2 0 26 238.762 2 ↓

Analogs

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Popular Name: 2-(4-methylcyclohexyl)pyrimidine-4-carbaldehyde 2-(4-methylcyclohexyl)pyrimidine…

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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) 1.81 5.66 -5.02 0 3 0 43 204.273 2 ↓

Analogs

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Popular Name: 2-[(1S,3R)-3-methylcyclohexyl]pyrimidine-4-carbaldehyde 2-[(1S,3R)-3-methylcyclohexyl]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) 2.04 5.87 -5.07 0 3 0 43 204.273 2 ↓

Analogs

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Popular Name: 2-[(1S,3S)-3-methylcyclohexyl]pyrimidine-4-carbaldehyde 2-[(1S,3S)-3-methylcyclohexyl]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) 2.04 5.65 -5.12 0 3 0 43 204.273 2 ↓

Analogs

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Popular Name: 2-[(1R,3R)-3-methylcyclohexyl]pyrimidine-4-carbaldehyde 2-[(1R,3R)-3-methylcyclohexyl]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) 2.04 5.65 -5.11 0 3 0 43 204.273 2 ↓

Analogs

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Popular Name: 2-[(1R,3S)-3-methylcyclohexyl]pyrimidine-4-carbaldehyde 2-[(1R,3S)-3-methylcyclohexyl]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) 2.04 5.87 -5.05 0 3 0 43 204.273 2 ↓

Analogs

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Popular Name: 2-cyclohexylpyrimidine-4-carbaldehyde 2-cyclohexylpyrimidine-4-carbald…

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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) 2.03 5.27 -5.16 0 3 0 43 190.246 2 ↓

Analogs

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Popular Name: [2-(4-methylcyclohexyl)pyrimidin-4-yl]methanamine [2-(4-methylcyclohexyl)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) 1.20 3.98 -46.28 3 3 1 53 206.313 2 ↓
Mid Mid (pH 6-8) 1.20 3.58 -4.53 2 3 0 52 205.305 2 ↓

Analogs

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Popular Name: [2-[(1S,3R)-3-methylcyclohexyl]pyrimidin-4-yl]methanamine [2-[(1S,3R)-3-methylcyclohexyl]p…

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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) 1.44 4.19 -46.49 3 3 1 53 206.313 2 ↓
Mid Mid (pH 6-8) 1.44 3.78 -5.92 2 3 0 52 205.305 2 ↓

Analogs

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Popular Name: [2-[(1S,3S)-3-methylcyclohexyl]pyrimidin-4-yl]methanamine [2-[(1S,3S)-3-methylcyclohexyl]p…

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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) 1.44 3.96 -46.59 3 3 1 53 206.313 2 ↓
Mid Mid (pH 6-8) 1.44 3.56 -5.93 2 3 0 52 205.305 2 ↓

Analogs

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Popular Name: [2-[(1R,3R)-3-methylcyclohexyl]pyrimidin-4-yl]methanamine [2-[(1R,3R)-3-methylcyclohexyl]p…

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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) 1.44 3.96 -46.55 3 3 1 53 206.313 2 ↓
Mid Mid (pH 6-8) 1.44 3.56 -5.94 2 3 0 52 205.305 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(1R,3S)-3-methylcyclohexyl]pyrimidin-4-yl]methanamine [2-[(1R,3S)-3-methylcyclohexyl]p…

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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) 1.44 4.19 -46.46 3 3 1 53 206.313 2 ↓
Mid Mid (pH 6-8) 1.44 3.78 -5.94 2 3 0 52 205.305 2 ↓

Analogs

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Popular Name: (2-cyclohexylpyrimidin-4-yl)methanamine (2-cyclohexylpyrimidin-4-yl)meth…

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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) 1.43 3.59 -46.52 3 3 1 53 192.286 2 ↓
Mid Mid (pH 6-8) 1.43 3.18 -6.04 2 3 0 52 191.278 2 ↓

Analogs

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Popular Name: N-methyl-1-[2-(4-methylcyclohexyl)pyrimidin-4-yl]methanamine N-methyl-1-[2-(4-methylcyclohexy…

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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) 1.57 5.85 -40.81 2 3 1 42 220.34 3 ↓
Mid Mid (pH 6-8) 1.57 4.41 -5.37 1 3 0 38 219.332 3 ↓

Analogs

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Popular Name: N-methyl-1-[2-[(1S,3R)-3-methylcyclohexyl]pyrimidin-4-yl]methanamine N-methyl-1-[2-[(1S,3R)-3-methylc…

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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) 1.81 6.06 -41.03 2 3 1 42 220.34 3 ↓
Mid Mid (pH 6-8) 1.81 4.62 -5.47 1 3 0 38 219.332 3 ↓

Analogs

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Popular Name: N-methyl-1-[2-[(1S,3S)-3-methylcyclohexyl]pyrimidin-4-yl]methanamine N-methyl-1-[2-[(1S,3S)-3-methylc…

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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) 1.81 5.83 -41.09 2 3 1 42 220.34 3 ↓
Mid Mid (pH 6-8) 1.81 4.39 -5.43 1 3 0 38 219.332 3 ↓

Analogs

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Popular Name: N-methyl-1-[2-[(1R,3R)-3-methylcyclohexyl]pyrimidin-4-yl]methanamine N-methyl-1-[2-[(1R,3R)-3-methylc…

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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) 1.81 5.83 -41.03 2 3 1 42 220.34 3 ↓
Mid Mid (pH 6-8) 1.81 4.39 -5.45 1 3 0 38 219.332 3 ↓

Analogs

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Popular Name: N-methyl-1-[2-[(1R,3S)-3-methylcyclohexyl]pyrimidin-4-yl]methanamine N-methyl-1-[2-[(1R,3S)-3-methylc…

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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) 1.81 6.06 -41.01 2 3 1 42 220.34 3 ↓
Mid Mid (pH 6-8) 1.81 4.62 -5.44 1 3 0 38 219.332 3 ↓

Analogs

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Popular Name: 1-(2-cyclohexylpyrimidin-4-yl)-N-methyl-methanamine 1-(2-cyclohexylpyrimidin-4-yl)-N…

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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) 1.80 5.46 -41.05 2 3 1 42 206.313 3 ↓
Mid Mid (pH 6-8) 1.80 4.02 -4.36 1 3 0 38 205.305 3 ↓

Analogs

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Popular Name: N-[[2-(4-methylcyclohexyl)pyrimidin-4-yl]methyl]ethanamine N-[[2-(4-methylcyclohexyl)pyrimi…

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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) 1.95 6.71 -39.99 2 3 1 42 234.367 4 ↓
Hi High (pH 8-9.5) 1.95 5.34 -3.99 1 3 0 38 233.359 4 ↓

Analogs

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Popular Name: N-[[2-[(1R,3S)-3-methylcyclohexyl]pyrimidin-4-yl]methyl]ethanamine N-[[2-[(1R,3S)-3-methylcyclohexy…

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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) 2.19 6.92 -40.12 2 3 1 42 234.367 4 ↓
Hi High (pH 8-9.5) 2.19 5.55 -4.08 1 3 0 38 233.359 4 ↓

Analogs

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Popular Name: N-[[2-[(1S,3S)-3-methylcyclohexyl]pyrimidin-4-yl]methyl]ethanamine N-[[2-[(1S,3S)-3-methylcyclohexy…

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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) 2.19 6.69 -40.17 2 3 1 42 234.367 4 ↓
Hi High (pH 8-9.5) 2.19 5.32 -4.09 1 3 0 38 233.359 4 ↓

Analogs

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Popular Name: N-[[2-[(1R,3R)-3-methylcyclohexyl]pyrimidin-4-yl]methyl]ethanamine N-[[2-[(1R,3R)-3-methylcyclohexy…

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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) 2.19 6.69 -40.16 2 3 1 42 234.367 4 ↓
Hi High (pH 8-9.5) 2.19 5.32 -4.11 1 3 0 38 233.359 4 ↓

Analogs

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Popular Name: N-[[2-[(1S,3R)-3-methylcyclohexyl]pyrimidin-4-yl]methyl]ethanamine N-[[2-[(1S,3R)-3-methylcyclohexy…

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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) 2.19 6.92 -40.12 2 3 1 42 234.367 4 ↓
Hi High (pH 8-9.5) 2.19 5.55 -4.04 1 3 0 38 233.359 4 ↓

Analogs

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Popular Name: N-[(2-cyclohexylpyrimidin-4-yl)methyl]ethanamine N-[(2-cyclohexylpyrimidin-4-yl)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) 2.18 6.32 -40.17 2 3 1 42 220.34 4 ↓
Hi High (pH 8-9.5) 2.18 4.95 -4.2 1 3 0 38 219.332 4 ↓

Analogs

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Popular Name: N-[[2-(4-methylcyclohexyl)pyrimidin-4-yl]methyl]propan-1-amine N-[[2-(4-methylcyclohexyl)pyrimi…

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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) 2.45 7.46 -40.83 2 3 1 42 248.394 5 ↓
Hi High (pH 8-9.5) 2.45 6.11 -3.87 1 3 0 38 247.386 5 ↓

Analogs

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Popular Name: N-[[2-[(1R,3S)-3-methylcyclohexyl]pyrimidin-4-yl]methyl]propan-1-amine N-[[2-[(1R,3S)-3-methylcyclohexy…

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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) 2.69 7.67 -40.94 2 3 1 42 248.394 5 ↓
Hi High (pH 8-9.5) 2.69 6.31 -4 1 3 0 38 247.386 5 ↓

Analogs

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Popular Name: N-[[2-[(1S,3S)-3-methylcyclohexyl]pyrimidin-4-yl]methyl]propan-1-amine N-[[2-[(1S,3S)-3-methylcyclohexy…

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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) 2.69 7.45 -41.03 2 3 1 42 248.394 5 ↓
Hi High (pH 8-9.5) 2.69 6.09 -3.93 1 3 0 38 247.386 5 ↓

Analogs

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Popular Name: N-[[2-[(1R,3R)-3-methylcyclohexyl]pyrimidin-4-yl]methyl]propan-1-amine N-[[2-[(1R,3R)-3-methylcyclohexy…

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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) 2.69 7.45 -40.99 2 3 1 42 248.394 5 ↓
Hi High (pH 8-9.5) 2.69 6.09 -3.94 1 3 0 38 247.386 5 ↓

Analogs

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Popular Name: N-[[2-[(1S,3R)-3-methylcyclohexyl]pyrimidin-4-yl]methyl]propan-1-amine N-[[2-[(1S,3R)-3-methylcyclohexy…

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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) 2.69 7.67 -40.98 2 3 1 42 248.394 5 ↓
Hi High (pH 8-9.5) 2.69 6.31 -3.96 1 3 0 38 247.386 5 ↓

Analogs

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Popular Name: N-[(2-cyclohexylpyrimidin-4-yl)methyl]propan-1-amine N-[(2-cyclohexylpyrimidin-4-yl)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) 2.68 7.07 -41.01 2 3 1 42 234.367 5 ↓
Hi High (pH 8-9.5) 2.68 5.71 -4.04 1 3 0 38 233.359 5 ↓

Analogs

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Popular Name: N-[[2-(4-methylcyclohexyl)pyrimidin-4-yl]methyl]propan-2-amine N-[[2-(4-methylcyclohexyl)pyrimi…

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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 7.24 -37.9 2 3 1 42 248.394 4 ↓
Hi High (pH 8-9.5) 2.25 6.04 -4.94 1 3 0 38 247.386 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(1S,3R)-3-methylcyclohexyl]pyrimidin-4-yl]methyl]propan-2-amine N-[[2-[(1S,3R)-3-methylcyclohexy…

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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 7.45 -38.78 2 3 1 42 248.394 4 ↓
Hi High (pH 8-9.5) 2.48 6.24 -5.03 1 3 0 38 247.386 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(1S,3S)-3-methylcyclohexyl]pyrimidin-4-yl]methyl]propan-2-amine N-[[2-[(1S,3S)-3-methylcyclohexy…

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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 7.22 -38.89 2 3 1 42 248.394 4 ↓
Hi High (pH 8-9.5) 2.48 6.02 -5.05 1 3 0 38 247.386 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(1R,3R)-3-methylcyclohexyl]pyrimidin-4-yl]methyl]propan-2-amine N-[[2-[(1R,3R)-3-methylcyclohexy…

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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 7.22 -38.8 2 3 1 42 248.394 4 ↓
Hi High (pH 8-9.5) 2.48 6.02 -5.02 1 3 0 38 247.386 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-[(1R,3S)-3-methylcyclohexyl]pyrimidin-4-yl]methyl]propan-2-amine N-[[2-[(1R,3S)-3-methylcyclohexy…

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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 7.44 -38.76 2 3 1 42 248.394 4 ↓
Hi High (pH 8-9.5) 2.48 6.24 -5.03 1 3 0 38 247.386 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-cyclohexylpyrimidin-4-yl)methyl]propan-2-amine N-[(2-cyclohexylpyrimidin-4-yl)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) 2.48 6.85 -38.81 2 3 1 42 234.367 4 ↓
Hi High (pH 8-9.5) 2.48 5.62 -3.91 1 3 0 38 233.359 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[2-(4-methylcyclohexyl)pyrimidin-4-yl]methyl]propan-2-amine 2-methyl-N-[[2-(4-methylcyclohex…

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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 7.67 -36.41 2 3 1 42 262.421 4 ↓
Hi High (pH 8-9.5) 2.76 6.43 -4.82 1 3 0 38 261.413 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[2-[(1S,3R)-3-methylcyclohexyl]pyrimidin-4-yl]methyl]propan-2-amine 2-methyl-N-[[2-[(1S,3R)-3-methyl…

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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) 3.00 7.88 -36.49 2 3 1 42 262.421 4 ↓
Hi High (pH 8-9.5) 3.00 6.64 -4.94 1 3 0 38 261.413 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[2-[(1S,3S)-3-methylcyclohexyl]pyrimidin-4-yl]methyl]propan-2-amine 2-methyl-N-[[2-[(1S,3S)-3-methyl…

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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) 3.00 7.65 -36.59 2 3 1 42 262.421 4 ↓
Hi High (pH 8-9.5) 3.00 6.41 -4.91 1 3 0 38 261.413 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[2-[(1R,3R)-3-methylcyclohexyl]pyrimidin-4-yl]methyl]propan-2-amine 2-methyl-N-[[2-[(1R,3R)-3-methyl…

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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) 3.00 7.63 -36.58 2 3 1 42 262.421 4 ↓
Hi High (pH 8-9.5) 3.00 6.41 -4.93 1 3 0 38 261.413 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[2-[(1R,3S)-3-methylcyclohexyl]pyrimidin-4-yl]methyl]propan-2-amine 2-methyl-N-[[2-[(1R,3S)-3-methyl…

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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) 3.00 7.87 -36.53 2 3 1 42 262.421 4 ↓
Hi High (pH 8-9.5) 3.00 6.64 -4.92 1 3 0 38 261.413 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-cyclohexylpyrimidin-4-yl)methyl]-2-methyl-propan-2-amine N-[(2-cyclohexylpyrimidin-4-yl)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) 2.99 7.28 -36.57 2 3 1 42 248.394 4 ↓
Hi High (pH 8-9.5) 2.99 6.04 -3.84 1 3 0 38 247.386 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[2-(4-methylcyclohexyl)pyrimidin-4-yl]methyl]propan-1-amine 2-methyl-N-[[2-(4-methylcyclohex…

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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) 2.70 8.16 -40.87 2 3 1 42 262.421 5 ↓
Hi High (pH 8-9.5) 2.70 6.79 -4.9 1 3 0 38 261.413 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[2-[(1S,3R)-3-methylcyclohexyl]pyrimidin-4-yl]methyl]propan-1-amine 2-methyl-N-[[2-[(1S,3R)-3-methyl…

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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) 2.93 8.37 -41.06 2 3 1 42 262.421 5 ↓
Hi High (pH 8-9.5) 2.93 7.14 -4.94 1 3 0 38 261.413 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[2-[(1S,3S)-3-methylcyclohexyl]pyrimidin-4-yl]methyl]propan-1-amine 2-methyl-N-[[2-[(1S,3S)-3-methyl…

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Activity (Go SEA)

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) 2.93 8.14 -41.09 2 3 1 42 262.421 5 ↓
Hi High (pH 8-9.5) 2.93 6.92 -4.92 1 3 0 38 261.413 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[2-[(1R,3R)-3-methylcyclohexyl]pyrimidin-4-yl]methyl]propan-1-amine 2-methyl-N-[[2-[(1R,3R)-3-methyl…

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Activity (Go SEA)

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) 2.93 8.14 -41.04 2 3 1 42 262.421 5 ↓
Hi High (pH 8-9.5) 2.93 6.92 -4.91 1 3 0 38 261.413 5 ↓

Parameters Provided:

ring.id = 111294
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 = 111294 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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