4-[[(6-chloropyrimidin-4-yl)-[(2-methylphenyl)methyl]amino]methyl]-8-fluoro-1H-quinolin-2-one

C22H18ClFN4O — CID 87613899

IUPAC4-[[(6-chloropyrimidin-4-yl)-[(2-methylphenyl)methyl]amino]methyl]-8-fluoro-1H-quinolin-2-one
SMILESCc1ccccc1CN(Cc1cc(=O)[nH]c2c(F)cccc12)c1cc(Cl)ncn1
InChIInChI=1S/C22H18ClFN4O/c1-14-5-2-3-6-15(14)11-28(20-10-19(23)25-13-26-20)12-16-9-21(29)27-22-17(16)7-4-8-18(22)24/h2-10,13H,11-12H2,1H3,(H,27,29)
InChIKeyCDWRVAITNLDBGR-UHFFFAOYSA-N
MW408.86 g/mol
LogP4.63
Rot. Bonds5

About 4-[[(6-chloropyrimidin-4-yl)-[(2-methylphenyl)methyl]amino]methyl]-8-fluoro-1H-quinolin-2-one

4-[[(6-chloropyrimidin-4-yl)-[(2-methylphenyl)methyl]amino]methyl]-8-fluoro-1H-quinolin-2-one (PubChem CID 87613899) has the molecular formula C22H18ClFN4O and a molecular weight of 408.86 g/mol. Its IUPAC name is 4-[[(6-chloropyrimidin-4-yl)-[(2-methylphenyl)methyl]amino]methyl]-8-fluoro-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[[(6-chloropyrimidin-4-yl)-[(2-methylphenyl)methyl]amino]methyl]-8-fluoro-1H-quinolin-2-one
PubChem CID87613899
Molecular FormulaC22H18ClFN4O
Molecular Weight408.86 g/mol
Exact Mass408.12
IUPAC Name4-[[(6-chloropyrimidin-4-yl)-[(2-methylphenyl)methyl]amino]methyl]-8-fluoro-1H-quinolin-2-one
SMILESCc1ccccc1CN(Cc1cc(=O)[nH]c2c(F)cccc12)c1cc(Cl)ncn1
InChIInChI=1S/C22H18ClFN4O/c1-14-5-2-3-6-15(14)11-28(20-10-19(23)25-13-26-20)12-16-9-21(29)27-22-17(16)7-4-8-18(22)24/h2-10,13H,11-12H2,1H3,(H,27,29)
InChIKeyCDWRVAITNLDBGR-UHFFFAOYSA-N
XLogP4.63
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(6-chloropyrimidin-4-yl)-[(2-methylphenyl)methyl]amino]methyl]-8-fluoro-1H-quinolin-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 4-[[(6-chloropyrimidin-4-yl)-[(2-methylphenyl)methyl]amino]methyl]-8-fluoro-1H-quinolin-2-one?
The IUPAC name of 4-[[(6-chloropyrimidin-4-yl)-[(2-methylphenyl)methyl]amino]methyl]-8-fluoro-1H-quinolin-2-one (CID 87613899) is 4-[[(6-chloropyrimidin-4-yl)-[(2-methylphenyl)methyl]amino]methyl]-8-fluoro-1H-quinolin-2-one.
What is the SMILES notation for 4-[[(6-chloropyrimidin-4-yl)-[(2-methylphenyl)methyl]amino]methyl]-8-fluoro-1H-quinolin-2-one?
The canonical SMILES for 4-[[(6-chloropyrimidin-4-yl)-[(2-methylphenyl)methyl]amino]methyl]-8-fluoro-1H-quinolin-2-one is Cc1ccccc1CN(Cc1cc(=O)[nH]c2c(F)cccc12)c1cc(Cl)ncn1.
What is the InChIKey of 4-[[(6-chloropyrimidin-4-yl)-[(2-methylphenyl)methyl]amino]methyl]-8-fluoro-1H-quinolin-2-one?
The InChIKey is CDWRVAITNLDBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O/c1-14-5-2-3-6-15(14)11-28(20-10-19(23)25-13-26-20)12-16-9-21(29)27-22-17(16)7-4-8-18(22)24/h2-10,13H,11-12H2,1H3,(H,27,29).
What are the key properties of 4-[[(6-chloropyrimidin-4-yl)-[(2-methylphenyl)methyl]amino]methyl]-8-fluoro-1H-quinolin-2-one?
4-[[(6-chloropyrimidin-4-yl)-[(2-methylphenyl)methyl]amino]methyl]-8-fluoro-1H-quinolin-2-one has a molecular weight of 408.86 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-chloropyrimidin-4-yl)-[(2-methylphenyl)methyl]amino]methyl]-8-fluoro-1H-quinolin-2-one is sourced from PubChem (CID 87613899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).