2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one

C20H17ClF3N3O2 — CID 134290160

IUPAC2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2C)c(Nc2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C20H17ClF3N3O2/c1-12-6-3-4-7-13(12)10-27-11-16(29-2)18(28)26-19(27)25-15-9-5-8-14(17(15)21)20(22,23)24/h3-9,11H,10H2,1-2H3,(H,25,26,28)
InChIKeyXPCMQCIHGQRIDA-UHFFFAOYSA-N
MW423.82 g/mol
LogP5.02
Rot. Bonds5

About 2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one

2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one (PubChem CID 134290160) has the molecular formula C20H17ClF3N3O2 and a molecular weight of 423.82 g/mol. Its IUPAC name is 2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one
PubChem CID134290160
Molecular FormulaC20H17ClF3N3O2
Molecular Weight423.82 g/mol
Exact Mass423.10
IUPAC Name2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2C)c(Nc2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C20H17ClF3N3O2/c1-12-6-3-4-7-13(12)10-27-11-16(29-2)18(28)26-19(27)25-15-9-5-8-14(17(15)21)20(22,23)24/h3-9,11H,10H2,1-2H3,(H,25,26,28)
InChIKeyXPCMQCIHGQRIDA-UHFFFAOYSA-N
XLogP5.02
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.82
LogP ≤ 55.02
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
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
2-(2,3-Dimethylanilino)-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290253
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-[(4-Chloro-3-fluorophenyl)methyl]-2-(3-chloro-2-methylanilino)-5-methoxypyrimidin-4-one
CID 134290319
1-[(3-Chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2,4,5-trimethylanilino)pyrimidin-4-one
CID 134290334

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one?
The IUPAC name of 2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one (CID 134290160) is 2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one is COc1cn(Cc2ccccc2C)c(Nc2cccc(C(F)(F)F)c2Cl)nc1=O.
What is the InChIKey of 2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one?
The InChIKey is XPCMQCIHGQRIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O2/c1-12-6-3-4-7-13(12)10-27-11-16(29-2)18(28)26-19(27)25-15-9-5-8-14(17(15)21)20(22,23)24/h3-9,11H,10H2,1-2H3,(H,25,26,28).
What are the key properties of 2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one?
2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one has a molecular weight of 423.82 g/mol, XLogP of 5.02, 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]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134290160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).