1-[3-[2-[(4-aminocyclohexyl)amino]-5-chloropyrimidin-4-yl]phenyl]pyridin-2-one

C21H22ClN5O — CID 172591905

IUPAC1-[3-[2-[(4-aminocyclohexyl)amino]-5-chloropyrimidin-4-yl]phenyl]pyridin-2-one
SMILESNC1CCC(Nc2ncc(Cl)c(-c3cccc(-n4ccccc4=O)c3)n2)CC1
InChIInChI=1S/C21H22ClN5O/c22-18-13-24-21(25-16-9-7-15(23)8-10-16)26-20(18)14-4-3-5-17(12-14)27-11-2-1-6-19(27)28/h1-6,11-13,15-16H,7-10,23H2,(H,24,25,26)
InChIKeyOORFYUGDYUFNBF-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.63
Rot. Bonds4

About 1-[3-[2-[(4-aminocyclohexyl)amino]-5-chloropyrimidin-4-yl]phenyl]pyridin-2-one

1-[3-[2-[(4-aminocyclohexyl)amino]-5-chloropyrimidin-4-yl]phenyl]pyridin-2-one (PubChem CID 172591905) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is 1-[3-[2-[(4-aminocyclohexyl)amino]-5-chloropyrimidin-4-yl]phenyl]pyridin-2-one.

Molecular Properties

Compound Name1-[3-[2-[(4-aminocyclohexyl)amino]-5-chloropyrimidin-4-yl]phenyl]pyridin-2-one
PubChem CID172591905
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name1-[3-[2-[(4-aminocyclohexyl)amino]-5-chloropyrimidin-4-yl]phenyl]pyridin-2-one
SMILESNC1CCC(Nc2ncc(Cl)c(-c3cccc(-n4ccccc4=O)c3)n2)CC1
InChIInChI=1S/C21H22ClN5O/c22-18-13-24-21(25-16-9-7-15(23)8-10-16)26-20(18)14-4-3-5-17(12-14)27-11-2-1-6-19(27)28/h1-6,11-13,15-16H,7-10,23H2,(H,24,25,26)
InChIKeyOORFYUGDYUFNBF-UHFFFAOYSA-N
XLogP3.63
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[2-[(4-aminocyclohexyl)amino]-5-chloropyrimidin-4-yl]phenyl]pyridin-2-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 1-[3-[2-[(4-aminocyclohexyl)amino]-5-chloropyrimidin-4-yl]phenyl]pyridin-2-one?
The IUPAC name of 1-[3-[2-[(4-aminocyclohexyl)amino]-5-chloropyrimidin-4-yl]phenyl]pyridin-2-one (CID 172591905) is 1-[3-[2-[(4-aminocyclohexyl)amino]-5-chloropyrimidin-4-yl]phenyl]pyridin-2-one.
What is the SMILES notation for 1-[3-[2-[(4-aminocyclohexyl)amino]-5-chloropyrimidin-4-yl]phenyl]pyridin-2-one?
The canonical SMILES for 1-[3-[2-[(4-aminocyclohexyl)amino]-5-chloropyrimidin-4-yl]phenyl]pyridin-2-one is NC1CCC(Nc2ncc(Cl)c(-c3cccc(-n4ccccc4=O)c3)n2)CC1.
What is the InChIKey of 1-[3-[2-[(4-aminocyclohexyl)amino]-5-chloropyrimidin-4-yl]phenyl]pyridin-2-one?
The InChIKey is OORFYUGDYUFNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/c22-18-13-24-21(25-16-9-7-15(23)8-10-16)26-20(18)14-4-3-5-17(12-14)27-11-2-1-6-19(27)28/h1-6,11-13,15-16H,7-10,23H2,(H,24,25,26).
What are the key properties of 1-[3-[2-[(4-aminocyclohexyl)amino]-5-chloropyrimidin-4-yl]phenyl]pyridin-2-one?
1-[3-[2-[(4-aminocyclohexyl)amino]-5-chloropyrimidin-4-yl]phenyl]pyridin-2-one has a molecular weight of 395.89 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(4-aminocyclohexyl)amino]-5-chloropyrimidin-4-yl]phenyl]pyridin-2-one is sourced from PubChem (CID 172591905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).