1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,4-dimethylanilino)-5-methoxypyrimidin-4-one

C20H19ClFN3O2 — CID 134290928

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,4-dimethylanilino)-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2ccc(C)cc2C)nc1=O
InChIInChI=1S/C20H19ClFN3O2/c1-12-4-7-17(13(2)8-12)23-20-24-19(26)18(27-3)11-25(20)10-14-5-6-16(22)15(21)9-14/h4-9,11H,10H2,1-3H3,(H,23,24,26)
InChIKeyKNWNHPLDQKOZBM-UHFFFAOYSA-N
MW387.84 g/mol
LogP4.45
Rot. Bonds5

About 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,4-dimethylanilino)-5-methoxypyrimidin-4-one

1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,4-dimethylanilino)-5-methoxypyrimidin-4-one (PubChem CID 134290928) has the molecular formula C20H19ClFN3O2 and a molecular weight of 387.84 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,4-dimethylanilino)-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,4-dimethylanilino)-5-methoxypyrimidin-4-one
PubChem CID134290928
Molecular FormulaC20H19ClFN3O2
Molecular Weight387.84 g/mol
Exact Mass387.11
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,4-dimethylanilino)-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2ccc(C)cc2C)nc1=O
InChIInChI=1S/C20H19ClFN3O2/c1-12-4-7-17(13(2)8-12)23-20-24-19(26)18(27-3)11-25(20)10-14-5-6-16(22)15(21)9-14/h4-9,11H,10H2,1-3H3,(H,23,24,26)
InChIKeyKNWNHPLDQKOZBM-UHFFFAOYSA-N
XLogP4.45
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(5-fluoro-4-methoxy-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290710
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-(2-fluoro-3,6-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134469251
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]-5-methoxy-2-[2-methyl-5-(trifluoromethylsulfanyl)anilino]pyrimidin-4-one
CID 134290559
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-fluorophenyl)methyl]-5-methoxy-2-(4-methoxy-2-methylanilino)pyrimidin-4-one
CID 134290575
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
1-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxy-5-fluoro-2-methylanilino)-5-fluoropyrimidin-4-one
CID 134291033

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,4-dimethylanilino)-5-methoxypyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,4-dimethylanilino)-5-methoxypyrimidin-4-one (CID 134290928) is 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,4-dimethylanilino)-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,4-dimethylanilino)-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,4-dimethylanilino)-5-methoxypyrimidin-4-one is COc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2ccc(C)cc2C)nc1=O.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,4-dimethylanilino)-5-methoxypyrimidin-4-one?
The InChIKey is KNWNHPLDQKOZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O2/c1-12-4-7-17(13(2)8-12)23-20-24-19(26)18(27-3)11-25(20)10-14-5-6-16(22)15(21)9-14/h4-9,11H,10H2,1-3H3,(H,23,24,26).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,4-dimethylanilino)-5-methoxypyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,4-dimethylanilino)-5-methoxypyrimidin-4-one has a molecular weight of 387.84 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,4-dimethylanilino)-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).