6-chloro-3-(3,4-dimethylcyclohexyl)pyrimidin-4-one

C12H17ClN2O — CID 114582341

IUPAC6-chloro-3-(3,4-dimethylcyclohexyl)pyrimidin-4-one
SMILESCC1CCC(n2cnc(Cl)cc2=O)CC1C
InChIInChI=1S/C12H17ClN2O/c1-8-3-4-10(5-9(8)2)15-7-14-11(13)6-12(15)16/h6-10H,3-5H2,1-2H3
InChIKeyOHPAXCNYQCCLOY-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.89
Rot. Bonds1

About 6-chloro-3-(3,4-dimethylcyclohexyl)pyrimidin-4-one

6-chloro-3-(3,4-dimethylcyclohexyl)pyrimidin-4-one (PubChem CID 114582341) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 6-chloro-3-(3,4-dimethylcyclohexyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(3,4-dimethylcyclohexyl)pyrimidin-4-one
PubChem CID114582341
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name6-chloro-3-(3,4-dimethylcyclohexyl)pyrimidin-4-one
SMILESCC1CCC(n2cnc(Cl)cc2=O)CC1C
InChIInChI=1S/C12H17ClN2O/c1-8-3-4-10(5-9(8)2)15-7-14-11(13)6-12(15)16/h6-10H,3-5H2,1-2H3
InChIKeyOHPAXCNYQCCLOY-UHFFFAOYSA-N
XLogP2.89
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-Chloro-3-(2-ethylcyclohexyl)-2-methylpyrimidin-4-one
CID 114581603
6-Chloro-3-(4-ethylcyclohexyl)-2-methylpyrimidin-4-one
CID 114581649
6-Chloro-3-(3,5-dimethylcyclohexyl)-2-methylpyrimidin-4-one
CID 114581699
6-Chloro-2-methyl-3-(3-methylcyclohexyl)pyrimidin-4-one
CID 114581802
6-Chloro-2-methyl-3-(4-methylcyclohexyl)pyrimidin-4-one
CID 114581864
6-Chloro-3-(3-ethylcyclohexyl)-2-methylpyrimidin-4-one
CID 114581865
6-Chloro-3-(3,4-dimethylcyclohexyl)-2-methylpyrimidin-4-one
CID 114581901
6-Chloro-3-(cyclohexylmethyl)-2-methylpyrimidin-4-one
CID 114581922
6-Chloro-3-(2-ethylcyclohexyl)pyrimidin-4-one
CID 114582031
6-Chloro-3-(4-ethylcyclohexyl)pyrimidin-4-one
CID 114582076
6-Chloro-3-(3,5-dimethylcyclohexyl)pyrimidin-4-one
CID 114582126
6-Chloro-3-(3-methylcyclohexyl)pyrimidin-4-one
CID 114582230

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(3,4-dimethylcyclohexyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-3-(3,4-dimethylcyclohexyl)pyrimidin-4-one (CID 114582341) is 6-chloro-3-(3,4-dimethylcyclohexyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(3,4-dimethylcyclohexyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(3,4-dimethylcyclohexyl)pyrimidin-4-one is CC1CCC(n2cnc(Cl)cc2=O)CC1C.
What is the InChIKey of 6-chloro-3-(3,4-dimethylcyclohexyl)pyrimidin-4-one?
The InChIKey is OHPAXCNYQCCLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-8-3-4-10(5-9(8)2)15-7-14-11(13)6-12(15)16/h6-10H,3-5H2,1-2H3.
What are the key properties of 6-chloro-3-(3,4-dimethylcyclohexyl)pyrimidin-4-one?
6-chloro-3-(3,4-dimethylcyclohexyl)pyrimidin-4-one has a molecular weight of 240.73 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3,4-dimethylcyclohexyl)pyrimidin-4-one is sourced from PubChem (CID 114582341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).