1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-fluoro-4-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one

C20H18ClF2N3O3 — CID 134290710

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-fluoro-4-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one
SMILESCOc1cc(C)c(Nc2nc(=O)c(OC)cn2Cc2ccc(F)c(Cl)c2)cc1F
InChIInChI=1S/C20H18ClF2N3O3/c1-11-6-17(28-2)15(23)8-16(11)24-20-25-19(27)18(29-3)10-26(20)9-12-4-5-14(22)13(21)7-12/h4-8,10H,9H2,1-3H3,(H,24,25,27)
InChIKeyMENKAUMPGJBPBU-UHFFFAOYSA-N
MW421.83 g/mol
LogP4.29
Rot. Bonds6

About 1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-fluoro-4-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one

1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-fluoro-4-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one (PubChem CID 134290710) has the molecular formula C20H18ClF2N3O3 and a molecular weight of 421.83 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-fluoro-4-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-fluoro-4-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one
PubChem CID134290710
Molecular FormulaC20H18ClF2N3O3
Molecular Weight421.83 g/mol
Exact Mass421.10
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-fluoro-4-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one
SMILESCOc1cc(C)c(Nc2nc(=O)c(OC)cn2Cc2ccc(F)c(Cl)c2)cc1F
InChIInChI=1S/C20H18ClF2N3O3/c1-11-6-17(28-2)15(23)8-16(11)24-20-25-19(27)18(29-3)10-26(20)9-12-4-5-14(22)13(21)7-12/h4-8,10H,9H2,1-3H3,(H,24,25,27)
InChIKeyMENKAUMPGJBPBU-UHFFFAOYSA-N
XLogP4.29
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.83
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-fluoro-4-methoxy-2-methylanilino)-5-methoxypyrimidin-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

1-[(3-chloro-4-fluorophenyl)methyl]-2-(4,5-dimethoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290266
1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,4-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290928
2-(4-chloro-2,5-dimethylanilino)-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290631
1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-ethoxy-2,4-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290809
1-[(3-chloro-4-fluorophenyl)methyl]-2-[5-(2,5-dimethylpyrrol-1-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
CID 134291041
1-[(3-chloro-4-fluorophenyl)methyl]-2-(2-fluoro-3,6-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134469251
1-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxy-5-fluoro-2-methylanilino)-5-fluoropyrimidin-4-one
CID 134291033
1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(trifluoromethylsulfanyl)anilino]pyrimidin-4-one
CID 134290559
1-[(3,5-difluorophenyl)methyl]-2-(4-fluoro-5-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290730
1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1,3,4-oxadiazol-2-yl)anilino]pyrimidin-4-one
CID 134469139
1-[(4-fluoro-3-methylphenyl)methyl]-5-methoxy-2-(5-methoxy-2-methylanilino)pyrimidin-4-one
CID 134464278
1-[(3-chloro-4-fluorophenyl)methyl]-5-fluoro-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]pyrimidin-4-one;ethane
CID 145173757

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-fluoro-4-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-fluoro-4-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one (CID 134290710) is 1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-fluoro-4-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-fluoro-4-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-fluoro-4-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one is COc1cc(C)c(Nc2nc(=O)c(OC)cn2Cc2ccc(F)c(Cl)c2)cc1F.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-fluoro-4-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one?
The InChIKey is MENKAUMPGJBPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N3O3/c1-11-6-17(28-2)15(23)8-16(11)24-20-25-19(27)18(29-3)10-26(20)9-12-4-5-14(22)13(21)7-12/h4-8,10H,9H2,1-3H3,(H,24,25,27).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-fluoro-4-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-fluoro-4-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one has a molecular weight of 421.83 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-2-(5-fluoro-4-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).