4-[5-chloro-2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-4-(methylamino)-6-oxopyrimidin-1-yl]benzonitrile

C18H15ClF2N4O — CID 25124798

IUPAC4-[5-chloro-2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-4-(methylamino)-6-oxopyrimidin-1-yl]benzonitrile
SMILESCNc1nc(C2CC3C(C2)C3(F)F)n(-c2ccc(C#N)cc2)c(=O)c1Cl
InChIInChI=1S/C18H15ClF2N4O/c1-23-15-14(19)17(26)25(11-4-2-9(8-22)3-5-11)16(24-15)10-6-12-13(7-10)18(12,20)21/h2-5,10,12-13,23H,6-7H2,1H3
InChIKeyWWTPZICRBDINLV-UHFFFAOYSA-N
MW376.79 g/mol
LogP3.56
Rot. Bonds3

About 4-[5-chloro-2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-4-(methylamino)-6-oxopyrimidin-1-yl]benzonitrile

4-[5-chloro-2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-4-(methylamino)-6-oxopyrimidin-1-yl]benzonitrile (PubChem CID 25124798) has the molecular formula C18H15ClF2N4O and a molecular weight of 376.79 g/mol. Its IUPAC name is 4-[5-chloro-2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-4-(methylamino)-6-oxopyrimidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-chloro-2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-4-(methylamino)-6-oxopyrimidin-1-yl]benzonitrile
PubChem CID25124798
Molecular FormulaC18H15ClF2N4O
Molecular Weight376.79 g/mol
Exact Mass376.09
IUPAC Name4-[5-chloro-2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-4-(methylamino)-6-oxopyrimidin-1-yl]benzonitrile
SMILESCNc1nc(C2CC3C(C2)C3(F)F)n(-c2ccc(C#N)cc2)c(=O)c1Cl
InChIInChI=1S/C18H15ClF2N4O/c1-23-15-14(19)17(26)25(11-4-2-9(8-22)3-5-11)16(24-15)10-6-12-13(7-10)18(12,20)21/h2-5,10,12-13,23H,6-7H2,1H3
InChIKeyWWTPZICRBDINLV-UHFFFAOYSA-N
XLogP3.56
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.79
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[5-chloro-2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-4-(methylamino)-6-oxopyrimidin-1-yl]benzonitrile 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 4-[5-chloro-2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-4-(methylamino)-6-oxopyrimidin-1-yl]benzonitrile?
The IUPAC name of 4-[5-chloro-2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-4-(methylamino)-6-oxopyrimidin-1-yl]benzonitrile (CID 25124798) is 4-[5-chloro-2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-4-(methylamino)-6-oxopyrimidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-chloro-2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-4-(methylamino)-6-oxopyrimidin-1-yl]benzonitrile?
The canonical SMILES for 4-[5-chloro-2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-4-(methylamino)-6-oxopyrimidin-1-yl]benzonitrile is CNc1nc(C2CC3C(C2)C3(F)F)n(-c2ccc(C#N)cc2)c(=O)c1Cl.
What is the InChIKey of 4-[5-chloro-2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-4-(methylamino)-6-oxopyrimidin-1-yl]benzonitrile?
The InChIKey is WWTPZICRBDINLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF2N4O/c1-23-15-14(19)17(26)25(11-4-2-9(8-22)3-5-11)16(24-15)10-6-12-13(7-10)18(12,20)21/h2-5,10,12-13,23H,6-7H2,1H3.
What are the key properties of 4-[5-chloro-2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-4-(methylamino)-6-oxopyrimidin-1-yl]benzonitrile?
4-[5-chloro-2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-4-(methylamino)-6-oxopyrimidin-1-yl]benzonitrile has a molecular weight of 376.79 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-4-(methylamino)-6-oxopyrimidin-1-yl]benzonitrile is sourced from PubChem (CID 25124798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).