5-chloro-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one

C13H20ClN3O2 — CID 136976093

IUPAC5-chloro-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one
SMILESCC1(C)CCC(O)(CNc2nc[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C13H20ClN3O2/c1-12(2)3-5-13(19,6-4-12)7-15-10-9(14)11(18)17-8-16-10/h8,19H,3-7H2,1-2H3,(H2,15,16,17,18)
InChIKeyPFTBBSVRPYQSAF-UHFFFAOYSA-N
MW285.77 g/mol
LogP2.17
Rot. Bonds3

About 5-chloro-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one

5-chloro-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136976093) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.77 g/mol. Its IUPAC name is 5-chloro-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one
PubChem CID136976093
Molecular FormulaC13H20ClN3O2
Molecular Weight285.77 g/mol
Exact Mass285.12
IUPAC Name5-chloro-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one
SMILESCC1(C)CCC(O)(CNc2nc[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C13H20ClN3O2/c1-12(2)3-5-13(19,6-4-12)7-15-10-9(14)11(18)17-8-16-10/h8,19H,3-7H2,1-2H3,(H2,15,16,17,18)
InChIKeyPFTBBSVRPYQSAF-UHFFFAOYSA-N
XLogP2.17
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-chloro-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-4-[(2-hydroxy-2-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136819393
4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136956773
4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136956775
4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136956786
5-bromo-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136956788
5-chloro-4-[(1-hydroxycyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136976083
5-amino-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136976091
4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136976095
5-chloro-4-[(1-hydroxy-3-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136976099
5-chloro-4-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136976105
5-chloro-4-[(1-hydroxycycloheptyl)methylamino]-1H-pyrimidin-6-one
CID 136976111
5-chloro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-1H-pyrimidin-6-one
CID 136976751

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one (CID 136976093) is 5-chloro-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one is CC1(C)CCC(O)(CNc2nc[nH]c(=O)c2Cl)CC1.
What is the InChIKey of 5-chloro-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is PFTBBSVRPYQSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2/c1-12(2)3-5-13(19,6-4-12)7-15-10-9(14)11(18)17-8-16-10/h8,19H,3-7H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 5-chloro-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one?
5-chloro-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 285.77 g/mol, XLogP of 2.17, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136976093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).