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

C19H15ClF3N3O2 — CID 134290165

IUPAC1-benzyl-2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2)c(Nc2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C19H15ClF3N3O2/c1-28-15-11-26(10-12-6-3-2-4-7-12)18(25-17(15)27)24-14-9-5-8-13(16(14)20)19(21,22)23/h2-9,11H,10H2,1H3,(H,24,25,27)
InChIKeyTWICOIARZOHVAW-UHFFFAOYSA-N
MW409.80 g/mol
LogP4.72
Rot. Bonds5

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

1-benzyl-2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxypyrimidin-4-one (PubChem CID 134290165) has the molecular formula C19H15ClF3N3O2 and a molecular weight of 409.80 g/mol. Its IUPAC name is 1-benzyl-2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxypyrimidin-4-one
PubChem CID134290165
Molecular FormulaC19H15ClF3N3O2
Molecular Weight409.80 g/mol
Exact Mass409.08
IUPAC Name1-benzyl-2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2)c(Nc2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C19H15ClF3N3O2/c1-28-15-11-26(10-12-6-3-2-4-7-12)18(25-17(15)27)24-14-9-5-8-13(16(14)20)19(21,22)23/h2-9,11H,10H2,1H3,(H,24,25,27)
InChIKeyTWICOIARZOHVAW-UHFFFAOYSA-N
XLogP4.72
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.80
LogP ≤ 54.72
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-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
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-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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxypyrimidin-4-one?
The IUPAC name of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxypyrimidin-4-one (CID 134290165) is 1-benzyl-2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxypyrimidin-4-one is COc1cn(Cc2ccccc2)c(Nc2cccc(C(F)(F)F)c2Cl)nc1=O.
What is the InChIKey of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxypyrimidin-4-one?
The InChIKey is TWICOIARZOHVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O2/c1-28-15-11-26(10-12-6-3-2-4-7-12)18(25-17(15)27)24-14-9-5-8-13(16(14)20)19(21,22)23/h2-9,11H,10H2,1H3,(H,24,25,27).
What are the key properties of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxypyrimidin-4-one?
1-benzyl-2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxypyrimidin-4-one has a molecular weight of 409.80 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)anilino]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).