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

C19H16Cl2FN3O2 — CID 134290319

IUPAC1-[(4-chloro-3-fluorophenyl)methyl]-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(Cl)c(F)c2)c(Nc2cccc(Cl)c2C)nc1=O
InChIInChI=1S/C19H16Cl2FN3O2/c1-11-13(20)4-3-5-16(11)23-19-24-18(26)17(27-2)10-25(19)9-12-6-7-14(21)15(22)8-12/h3-8,10H,9H2,1-2H3,(H,23,24,26)
InChIKeyVOXRLCJQJONXNR-UHFFFAOYSA-N
MW408.26 g/mol
LogP4.80
Rot. Bonds5

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

1-[(4-chloro-3-fluorophenyl)methyl]-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one (PubChem CID 134290319) has the molecular formula C19H16Cl2FN3O2 and a molecular weight of 408.26 g/mol. Its IUPAC name is 1-[(4-chloro-3-fluorophenyl)methyl]-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-[(4-chloro-3-fluorophenyl)methyl]-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one
PubChem CID134290319
Molecular FormulaC19H16Cl2FN3O2
Molecular Weight408.26 g/mol
Exact Mass407.06
IUPAC Name1-[(4-chloro-3-fluorophenyl)methyl]-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(Cl)c(F)c2)c(Nc2cccc(Cl)c2C)nc1=O
InChIInChI=1S/C19H16Cl2FN3O2/c1-11-13(20)4-3-5-16(11)23-19-24-18(26)17(27-2)10-25(19)9-12-6-7-14(21)15(22)8-12/h3-8,10H,9H2,1-2H3,(H,23,24,26)
InChIKeyVOXRLCJQJONXNR-UHFFFAOYSA-N
XLogP4.80
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-Benzyl-2-(3-chloro-2-methylanilino)-5-fluoropyrimidin-4-one
CID 134290150
2-[2-Chloro-3-(trifluoromethyl)anilino]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one
CID 134290160
1-Benzyl-2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxypyrimidin-4-one
CID 134290165
2-(3-Chloro-2-methylanilino)-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290196
2-[2-Chloro-3-(trifluoromethyl)anilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290204
2-(3-Chloro-2-methylanilino)-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290228
1-[(3-Chlorophenyl)methyl]-2-(2-ethylanilino)-5-fluoropyrimidin-4-one
CID 134290232
2-(2,3-Dimethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290253
2-(2-Ethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290260
1-Benzyl-2-(3-chloro-2-methylanilino)-5-(2,2,2-trifluoroethoxy)pyrimidin-4-one
CID 134290269
2-(3-Chloro-2-methylanilino)-5-methoxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-one
CID 134290274
1-[(3-Chloro-4-fluorophenyl)methyl]-2-(2,5-dimethylanilino)-5-methoxypyrimidin-4-one
CID 134290287

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one?
The IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one (CID 134290319) is 1-[(4-chloro-3-fluorophenyl)methyl]-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-[(4-chloro-3-fluorophenyl)methyl]-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-[(4-chloro-3-fluorophenyl)methyl]-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one is COc1cn(Cc2ccc(Cl)c(F)c2)c(Nc2cccc(Cl)c2C)nc1=O.
What is the InChIKey of 1-[(4-chloro-3-fluorophenyl)methyl]-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one?
The InChIKey is VOXRLCJQJONXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2FN3O2/c1-11-13(20)4-3-5-16(11)23-19-24-18(26)17(27-2)10-25(19)9-12-6-7-14(21)15(22)8-12/h3-8,10H,9H2,1-2H3,(H,23,24,26).
What are the key properties of 1-[(4-chloro-3-fluorophenyl)methyl]-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one?
1-[(4-chloro-3-fluorophenyl)methyl]-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one has a molecular weight of 408.26 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-fluorophenyl)methyl]-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).