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

C19H14ClF4N3O2 — CID 134290204

IUPAC2-[2-chloro-3-(trifluoromethyl)anilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)cc2)c(Nc2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C19H14ClF4N3O2/c1-29-15-10-27(9-11-5-7-12(21)8-6-11)18(26-17(15)28)25-14-4-2-3-13(16(14)20)19(22,23)24/h2-8,10H,9H2,1H3,(H,25,26,28)
InChIKeyWRXRKMLMGLNHPE-UHFFFAOYSA-N
MW427.79 g/mol
LogP4.86
Rot. Bonds5

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

2-[2-chloro-3-(trifluoromethyl)anilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one (PubChem CID 134290204) has the molecular formula C19H14ClF4N3O2 and a molecular weight of 427.79 g/mol. Its IUPAC name is 2-[2-chloro-3-(trifluoromethyl)anilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name2-[2-chloro-3-(trifluoromethyl)anilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
PubChem CID134290204
Molecular FormulaC19H14ClF4N3O2
Molecular Weight427.79 g/mol
Exact Mass427.07
IUPAC Name2-[2-chloro-3-(trifluoromethyl)anilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)cc2)c(Nc2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C19H14ClF4N3O2/c1-29-15-10-27(9-11-5-7-12(21)8-6-11)18(26-17(15)28)25-14-4-2-3-13(16(14)20)19(22,23)24/h2-8,10H,9H2,1H3,(H,25,26,28)
InChIKeyWRXRKMLMGLNHPE-UHFFFAOYSA-N
XLogP4.86
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.79
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-Chloro-3-(trifluoromethyl)anilino]-5-hydroxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one
CID 134290155
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-(3-Chloro-2-methylanilino)-1-[(3,4-difluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290228
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
2-(3-Chloro-2-methylanilino)-1-[(2-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290302
1-Benzyl-2-(3-fluoro-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290315
1-[(4-Chloro-3-fluorophenyl)methyl]-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290319

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-(trifluoromethyl)anilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The IUPAC name of 2-[2-chloro-3-(trifluoromethyl)anilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one (CID 134290204) is 2-[2-chloro-3-(trifluoromethyl)anilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 2-[2-chloro-3-(trifluoromethyl)anilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The canonical SMILES for 2-[2-chloro-3-(trifluoromethyl)anilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one is COc1cn(Cc2ccc(F)cc2)c(Nc2cccc(C(F)(F)F)c2Cl)nc1=O.
What is the InChIKey of 2-[2-chloro-3-(trifluoromethyl)anilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
The InChIKey is WRXRKMLMGLNHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF4N3O2/c1-29-15-10-27(9-11-5-7-12(21)8-6-11)18(26-17(15)28)25-14-4-2-3-13(16(14)20)19(22,23)24/h2-8,10H,9H2,1H3,(H,25,26,28).
What are the key properties of 2-[2-chloro-3-(trifluoromethyl)anilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one?
2-[2-chloro-3-(trifluoromethyl)anilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one has a molecular weight of 427.79 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-(trifluoromethyl)anilino]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).