5-amino-6-chloro-3-(3,5-dimethylcyclohexyl)pyrimidin-4-one

C12H18ClN3O — CID 114582565

IUPAC5-amino-6-chloro-3-(3,5-dimethylcyclohexyl)pyrimidin-4-one
SMILESCC1CC(C)CC(n2cnc(Cl)c(N)c2=O)C1
InChIInChI=1S/C12H18ClN3O/c1-7-3-8(2)5-9(4-7)16-6-15-11(13)10(14)12(16)17/h6-9H,3-5,14H2,1-2H3
InChIKeySNMDABOWHPGWHU-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.48
Rot. Bonds1

About 5-amino-6-chloro-3-(3,5-dimethylcyclohexyl)pyrimidin-4-one

5-amino-6-chloro-3-(3,5-dimethylcyclohexyl)pyrimidin-4-one (PubChem CID 114582565) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 5-amino-6-chloro-3-(3,5-dimethylcyclohexyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-6-chloro-3-(3,5-dimethylcyclohexyl)pyrimidin-4-one
PubChem CID114582565
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name5-amino-6-chloro-3-(3,5-dimethylcyclohexyl)pyrimidin-4-one
SMILESCC1CC(C)CC(n2cnc(Cl)c(N)c2=O)C1
InChIInChI=1S/C12H18ClN3O/c1-7-3-8(2)5-9(4-7)16-6-15-11(13)10(14)12(16)17/h6-9H,3-5,14H2,1-2H3
InChIKeySNMDABOWHPGWHU-UHFFFAOYSA-N
XLogP2.48
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Amino-6-chloro-3-[(3,3-difluorocyclohexyl)methyl]pyrimidin-4-one
CID 114224997
6-Chloro-3-(3,5-dimethylcyclohexyl)pyrimidin-4-one
CID 114582126
5-Amino-6-chloro-3-(2-ethylcyclohexyl)pyrimidin-4-one
CID 114582470
5-Amino-6-chloro-3-(4-ethylcyclohexyl)pyrimidin-4-one
CID 114582514
5-Amino-6-chloro-3-(2-methylpentyl)pyrimidin-4-one
CID 114582543
5-Amino-6-chloro-3-(4-methylpentyl)pyrimidin-4-one
CID 114582575
5-Amino-6-chloro-3-(cyclopentylmethyl)pyrimidin-4-one
CID 114582598
5-Amino-6-chloro-3-(3-methylcyclohexyl)pyrimidin-4-one
CID 114582670
5-Amino-6-chloro-3-(2-ethylhexyl)pyrimidin-4-one
CID 114582685
5-Amino-6-chloro-3-(4-methylcyclohexyl)pyrimidin-4-one
CID 114582731
5-Amino-6-chloro-3-(3-ethylcyclohexyl)pyrimidin-4-one
CID 114582732
5-Amino-3-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloropyrimidin-4-one
CID 114582770

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-3-(3,5-dimethylcyclohexyl)pyrimidin-4-one?
The IUPAC name of 5-amino-6-chloro-3-(3,5-dimethylcyclohexyl)pyrimidin-4-one (CID 114582565) is 5-amino-6-chloro-3-(3,5-dimethylcyclohexyl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-6-chloro-3-(3,5-dimethylcyclohexyl)pyrimidin-4-one?
The canonical SMILES for 5-amino-6-chloro-3-(3,5-dimethylcyclohexyl)pyrimidin-4-one is CC1CC(C)CC(n2cnc(Cl)c(N)c2=O)C1.
What is the InChIKey of 5-amino-6-chloro-3-(3,5-dimethylcyclohexyl)pyrimidin-4-one?
The InChIKey is SNMDABOWHPGWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-7-3-8(2)5-9(4-7)16-6-15-11(13)10(14)12(16)17/h6-9H,3-5,14H2,1-2H3.
What are the key properties of 5-amino-6-chloro-3-(3,5-dimethylcyclohexyl)pyrimidin-4-one?
5-amino-6-chloro-3-(3,5-dimethylcyclohexyl)pyrimidin-4-one has a molecular weight of 255.75 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloro-3-(3,5-dimethylcyclohexyl)pyrimidin-4-one is sourced from PubChem (CID 114582565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).