5-chloro-4-[2-[(4-cycloheptylcyclohexyl)amino]pyrimidin-4-yl]-1-(2-hydroxy-2-methylpropyl)-3-(3-methylphenyl)imidazol-2-one

C31H42ClN5O2 — CID 143130037

IUPAC5-chloro-4-[2-[(4-cycloheptylcyclohexyl)amino]pyrimidin-4-yl]-1-(2-hydroxy-2-methylpropyl)-3-(3-methylphenyl)imidazol-2-one
SMILESCc1cccc(-n2c(-c3ccnc(NC4CCC(C5CCCCCC5)CC4)n3)c(Cl)n(CC(C)(C)O)c2=O)c1
InChIInChI=1S/C31H42ClN5O2/c1-21-9-8-12-25(19-21)37-27(28(32)36(30(37)38)20-31(2,3)39)26-17-18-33-29(35-26)34-24-15-13-23(14-16-24)22-10-6-4-5-7-11-22/h8-9,12,17-19,22-24,39H,4-7,10-11,13-16,20H2,1-3H3,(H,33,34,35)
InChIKeyAMJCYVLWZZWIAR-UHFFFAOYSA-N
MW552.16 g/mol
LogP6.77
Rot. Bonds7

About 5-chloro-4-[2-[(4-cycloheptylcyclohexyl)amino]pyrimidin-4-yl]-1-(2-hydroxy-2-methylpropyl)-3-(3-methylphenyl)imidazol-2-one

5-chloro-4-[2-[(4-cycloheptylcyclohexyl)amino]pyrimidin-4-yl]-1-(2-hydroxy-2-methylpropyl)-3-(3-methylphenyl)imidazol-2-one (PubChem CID 143130037) has the molecular formula C31H42ClN5O2 and a molecular weight of 552.16 g/mol. Its IUPAC name is 5-chloro-4-[2-[(4-cycloheptylcyclohexyl)amino]pyrimidin-4-yl]-1-(2-hydroxy-2-methylpropyl)-3-(3-methylphenyl)imidazol-2-one.

Molecular Properties

Compound Name5-chloro-4-[2-[(4-cycloheptylcyclohexyl)amino]pyrimidin-4-yl]-1-(2-hydroxy-2-methylpropyl)-3-(3-methylphenyl)imidazol-2-one
PubChem CID143130037
Molecular FormulaC31H42ClN5O2
Molecular Weight552.16 g/mol
Exact Mass551.30
IUPAC Name5-chloro-4-[2-[(4-cycloheptylcyclohexyl)amino]pyrimidin-4-yl]-1-(2-hydroxy-2-methylpropyl)-3-(3-methylphenyl)imidazol-2-one
SMILESCc1cccc(-n2c(-c3ccnc(NC4CCC(C5CCCCCC5)CC4)n3)c(Cl)n(CC(C)(C)O)c2=O)c1
InChIInChI=1S/C31H42ClN5O2/c1-21-9-8-12-25(19-21)37-27(28(32)36(30(37)38)20-31(2,3)39)26-17-18-33-29(35-26)34-24-15-13-23(14-16-24)22-10-6-4-5-7-11-22/h8-9,12,17-19,22-24,39H,4-7,10-11,13-16,20H2,1-3H3,(H,33,34,35)
InChIKeyAMJCYVLWZZWIAR-UHFFFAOYSA-N
XLogP6.77
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.16
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-[(4-cyclononylcyclohexyl)amino]pyrimidin-4-yl]-1-(4-fluorophenyl)-4-methyl-3-propan-2-ylimidazol-2-one
CID 143130067
1-(ethoxymethyl)-4-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)imidazol-2-one
CID 58942275
1-(1,1-dioxothian-4-yl)-4-[2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]-3-(3-methylphenyl)imidazol-2-one
CID 58942287
3-(3-methylphenyl)-1-(oxan-4-yl)-4-[2-[[4-(2-oxopyrrolidin-1-yl)cyclohexyl]amino]pyrimidin-4-yl]imidazol-2-one
CID 11706672
5-chloro-3-[2-(cyclopentylamino)pyrimidin-4-yl]-N-cyclopropyl-2-(3-methylphenyl)pyrazolo[1,5-a]pyridin-7-amine
CID 10115398
4-[2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)cyclohexyl]amino]pyrimidin-4-yl]-3-(3-methylphenyl)-1-(oxan-4-yl)imidazol-2-one;hydrochloride
CID 11642794
2-[2-[[(3R)-1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 95863245
1-ethyl-4-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-3-phenylimidazol-2-one
CID 59593244
N-cyclohexyl-4-[2-methylidene-1-[2-(3-methylphenyl)ethyl]-4-pyridinyl]pyrimidin-2-amine
CID 134502531
N-[[3-[2-(cyclohexylamino)pyrimidin-4-yl]phenyl]methyl]cyclopropanecarboxamide
CID 90710188
N-tert-butyl-2-(cyclohexylamino)pyrimidine-4-carboxamide
CID 109298654
4-chloro-N-cyclohexylpyrimidin-2-amine
CID 87190061

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2-[(4-cycloheptylcyclohexyl)amino]pyrimidin-4-yl]-1-(2-hydroxy-2-methylpropyl)-3-(3-methylphenyl)imidazol-2-one?
The IUPAC name of 5-chloro-4-[2-[(4-cycloheptylcyclohexyl)amino]pyrimidin-4-yl]-1-(2-hydroxy-2-methylpropyl)-3-(3-methylphenyl)imidazol-2-one (CID 143130037) is 5-chloro-4-[2-[(4-cycloheptylcyclohexyl)amino]pyrimidin-4-yl]-1-(2-hydroxy-2-methylpropyl)-3-(3-methylphenyl)imidazol-2-one.
What is the SMILES notation for 5-chloro-4-[2-[(4-cycloheptylcyclohexyl)amino]pyrimidin-4-yl]-1-(2-hydroxy-2-methylpropyl)-3-(3-methylphenyl)imidazol-2-one?
The canonical SMILES for 5-chloro-4-[2-[(4-cycloheptylcyclohexyl)amino]pyrimidin-4-yl]-1-(2-hydroxy-2-methylpropyl)-3-(3-methylphenyl)imidazol-2-one is Cc1cccc(-n2c(-c3ccnc(NC4CCC(C5CCCCCC5)CC4)n3)c(Cl)n(CC(C)(C)O)c2=O)c1.
What is the InChIKey of 5-chloro-4-[2-[(4-cycloheptylcyclohexyl)amino]pyrimidin-4-yl]-1-(2-hydroxy-2-methylpropyl)-3-(3-methylphenyl)imidazol-2-one?
The InChIKey is AMJCYVLWZZWIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42ClN5O2/c1-21-9-8-12-25(19-21)37-27(28(32)36(30(37)38)20-31(2,3)39)26-17-18-33-29(35-26)34-24-15-13-23(14-16-24)22-10-6-4-5-7-11-22/h8-9,12,17-19,22-24,39H,4-7,10-11,13-16,20H2,1-3H3,(H,33,34,35).
What are the key properties of 5-chloro-4-[2-[(4-cycloheptylcyclohexyl)amino]pyrimidin-4-yl]-1-(2-hydroxy-2-methylpropyl)-3-(3-methylphenyl)imidazol-2-one?
5-chloro-4-[2-[(4-cycloheptylcyclohexyl)amino]pyrimidin-4-yl]-1-(2-hydroxy-2-methylpropyl)-3-(3-methylphenyl)imidazol-2-one has a molecular weight of 552.16 g/mol, XLogP of 6.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-[(4-cycloheptylcyclohexyl)amino]pyrimidin-4-yl]-1-(2-hydroxy-2-methylpropyl)-3-(3-methylphenyl)imidazol-2-one is sourced from PubChem (CID 143130037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).