1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[(6-methylquinolin-7-yl)amino]pyrimidin-4-one

C22H18ClFN4O2 — CID 134291152

IUPAC1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[(6-methylquinolin-7-yl)amino]pyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)cc(Cl)c2)c(Nc2cc3ncccc3cc2C)nc1=O
InChIInChI=1S/C22H18ClFN4O2/c1-13-6-15-4-3-5-25-19(15)10-18(13)26-22-27-21(29)20(30-2)12-28(22)11-14-7-16(23)9-17(24)8-14/h3-10,12H,11H2,1-2H3,(H,26,27,29)
InChIKeyZOSHNZVQPGWBNU-UHFFFAOYSA-N
MW424.86 g/mol
LogP4.69
Rot. Bonds5

About 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[(6-methylquinolin-7-yl)amino]pyrimidin-4-one

1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[(6-methylquinolin-7-yl)amino]pyrimidin-4-one (PubChem CID 134291152) has the molecular formula C22H18ClFN4O2 and a molecular weight of 424.86 g/mol. Its IUPAC name is 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[(6-methylquinolin-7-yl)amino]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[(6-methylquinolin-7-yl)amino]pyrimidin-4-one
PubChem CID134291152
Molecular FormulaC22H18ClFN4O2
Molecular Weight424.86 g/mol
Exact Mass424.11
IUPAC Name1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[(6-methylquinolin-7-yl)amino]pyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)cc(Cl)c2)c(Nc2cc3ncccc3cc2C)nc1=O
InChIInChI=1S/C22H18ClFN4O2/c1-13-6-15-4-3-5-25-19(15)10-18(13)26-22-27-21(29)20(30-2)12-28(22)11-14-7-16(23)9-17(24)8-14/h3-10,12H,11H2,1-2H3,(H,26,27,29)
InChIKeyZOSHNZVQPGWBNU-UHFFFAOYSA-N
XLogP4.69
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[(6-methylquinolin-7-yl)amino]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

Related Compounds

N-[3-[[6-(6-chloro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]prop-2-enamide
CID 162665425
2-[2-[(7-Chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]ethylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
CID 154632894
1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 134290344
1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(2-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 134290537
1-[(3-Chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-(pyridin-2-ylmethyl)anilino]pyrimidin-4-one
CID 134290566
1-[(3-Chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one
CID 134290698
1-[(3-chloro-4-fluorophenyl)methyl]-2-[(6-chloro-1H-indol-4-yl)amino]-5-methoxypyrimidin-4-one
CID 134290718
1-[(3-Chloro-5-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one
CID 134290768
1-[(3-chloro-5-fluorophenyl)methyl]-2-[(6-chloro-1H-indol-4-yl)amino]-5-methoxypyrimidin-4-one
CID 134290831
1-[(3,4-Difluorophenyl)methyl]-5-methoxy-2-[(6-methylquinolin-7-yl)amino]pyrimidin-4-one
CID 134290891
3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 134290894
1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-[(5-methyl-1H-indol-6-yl)amino]pyrimidin-4-one
CID 134291005

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[(6-methylquinolin-7-yl)amino]pyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[(6-methylquinolin-7-yl)amino]pyrimidin-4-one (CID 134291152) is 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[(6-methylquinolin-7-yl)amino]pyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[(6-methylquinolin-7-yl)amino]pyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[(6-methylquinolin-7-yl)amino]pyrimidin-4-one is COc1cn(Cc2cc(F)cc(Cl)c2)c(Nc2cc3ncccc3cc2C)nc1=O.
What is the InChIKey of 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[(6-methylquinolin-7-yl)amino]pyrimidin-4-one?
The InChIKey is ZOSHNZVQPGWBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O2/c1-13-6-15-4-3-5-25-19(15)10-18(13)26-22-27-21(29)20(30-2)12-28(22)11-14-7-16(23)9-17(24)8-14/h3-10,12H,11H2,1-2H3,(H,26,27,29).
What are the key properties of 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[(6-methylquinolin-7-yl)amino]pyrimidin-4-one?
1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[(6-methylquinolin-7-yl)amino]pyrimidin-4-one has a molecular weight of 424.86 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[(6-methylquinolin-7-yl)amino]pyrimidin-4-one is sourced from PubChem (CID 134291152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).