2-(3-bicyclo[3.1.0]hexanyl)-3-(6-chloro-3-pyridinyl)-6-(methylamino)pyrimidin-4-one

C16H17ClN4O — CID 25124134

IUPAC2-(3-bicyclo[3.1.0]hexanyl)-3-(6-chloro-3-pyridinyl)-6-(methylamino)pyrimidin-4-one
SMILESCNc1cc(=O)n(-c2ccc(Cl)nc2)c(C2CC3CC3C2)n1
InChIInChI=1S/C16H17ClN4O/c1-18-14-7-15(22)21(12-2-3-13(17)19-8-12)16(20-14)11-5-9-4-10(9)6-11/h2-3,7-11,18H,4-6H2,1H3
InChIKeyJHZFYOHCXWFYIV-UHFFFAOYSA-N
MW316.79 g/mol
LogP2.84
Rot. Bonds3

About 2-(3-bicyclo[3.1.0]hexanyl)-3-(6-chloro-3-pyridinyl)-6-(methylamino)pyrimidin-4-one

2-(3-bicyclo[3.1.0]hexanyl)-3-(6-chloro-3-pyridinyl)-6-(methylamino)pyrimidin-4-one (PubChem CID 25124134) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is 2-(3-bicyclo[3.1.0]hexanyl)-3-(6-chloro-3-pyridinyl)-6-(methylamino)pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-bicyclo[3.1.0]hexanyl)-3-(6-chloro-3-pyridinyl)-6-(methylamino)pyrimidin-4-one
PubChem CID25124134
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC Name2-(3-bicyclo[3.1.0]hexanyl)-3-(6-chloro-3-pyridinyl)-6-(methylamino)pyrimidin-4-one
SMILESCNc1cc(=O)n(-c2ccc(Cl)nc2)c(C2CC3CC3C2)n1
InChIInChI=1S/C16H17ClN4O/c1-18-14-7-15(22)21(12-2-3-13(17)19-8-12)16(20-14)11-5-9-4-10(9)6-11/h2-3,7-11,18H,4-6H2,1H3
InChIKeyJHZFYOHCXWFYIV-UHFFFAOYSA-N
XLogP2.84
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-(3-bicyclo[3.1.0]hexanyl)-3-(6-chloro-3-pyridinyl)-6-(methylamino)pyrimidin-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-bicyclo[3.1.0]hexanyl)-3-(6-chloro-3-pyridinyl)-6-(methylamino)pyrimidin-4-one?
The IUPAC name of 2-(3-bicyclo[3.1.0]hexanyl)-3-(6-chloro-3-pyridinyl)-6-(methylamino)pyrimidin-4-one (CID 25124134) is 2-(3-bicyclo[3.1.0]hexanyl)-3-(6-chloro-3-pyridinyl)-6-(methylamino)pyrimidin-4-one.
What is the SMILES notation for 2-(3-bicyclo[3.1.0]hexanyl)-3-(6-chloro-3-pyridinyl)-6-(methylamino)pyrimidin-4-one?
The canonical SMILES for 2-(3-bicyclo[3.1.0]hexanyl)-3-(6-chloro-3-pyridinyl)-6-(methylamino)pyrimidin-4-one is CNc1cc(=O)n(-c2ccc(Cl)nc2)c(C2CC3CC3C2)n1.
What is the InChIKey of 2-(3-bicyclo[3.1.0]hexanyl)-3-(6-chloro-3-pyridinyl)-6-(methylamino)pyrimidin-4-one?
The InChIKey is JHZFYOHCXWFYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O/c1-18-14-7-15(22)21(12-2-3-13(17)19-8-12)16(20-14)11-5-9-4-10(9)6-11/h2-3,7-11,18H,4-6H2,1H3.
What are the key properties of 2-(3-bicyclo[3.1.0]hexanyl)-3-(6-chloro-3-pyridinyl)-6-(methylamino)pyrimidin-4-one?
2-(3-bicyclo[3.1.0]hexanyl)-3-(6-chloro-3-pyridinyl)-6-(methylamino)pyrimidin-4-one has a molecular weight of 316.79 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bicyclo[3.1.0]hexanyl)-3-(6-chloro-3-pyridinyl)-6-(methylamino)pyrimidin-4-one is sourced from PubChem (CID 25124134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).