1-benzyl-2-(3-chloro-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-one

C19H15ClF3N3O — CID 134290508

IUPAC1-benzyl-2-(3-chloro-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-one
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(C(F)(F)F)cn1Cc1ccccc1
InChIInChI=1S/C19H15ClF3N3O/c1-12-15(20)8-5-9-16(12)24-18-25-17(27)14(19(21,22)23)11-26(18)10-13-6-3-2-4-7-13/h2-9,11H,10H2,1H3,(H,24,25,27)
InChIKeyCCYJURJRTOBJKU-UHFFFAOYSA-N
MW393.80 g/mol
LogP5.02
Rot. Bonds4

About 1-benzyl-2-(3-chloro-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-one

1-benzyl-2-(3-chloro-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-one (PubChem CID 134290508) has the molecular formula C19H15ClF3N3O and a molecular weight of 393.80 g/mol. Its IUPAC name is 1-benzyl-2-(3-chloro-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-(3-chloro-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-one
PubChem CID134290508
Molecular FormulaC19H15ClF3N3O
Molecular Weight393.80 g/mol
Exact Mass393.09
IUPAC Name1-benzyl-2-(3-chloro-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-one
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(C(F)(F)F)cn1Cc1ccccc1
InChIInChI=1S/C19H15ClF3N3O/c1-12-15(20)8-5-9-16(12)24-18-25-17(27)14(19(21,22)23)11-26(18)10-13-6-3-2-4-7-13/h2-9,11H,10H2,1H3,(H,24,25,27)
InChIKeyCCYJURJRTOBJKU-UHFFFAOYSA-N
XLogP5.02
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.80
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-2-methylanilino)-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-3-one
CID 139421645
2-(3-Chloro-2-methyl-phenylamino)-6-methyl-3H-pyrimidin-4-one
CID 135538485
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
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
1-[(3-Chlorophenyl)methyl]-2-(2-ethylanilino)-5-fluoropyrimidin-4-one
CID 134290232
5-Fluoro-2-(5-fluoro-2-methylanilino)-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 134290256
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
2-(3-Chloro-2-methylanilino)-1-[(2-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134290302

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(3-chloro-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 1-benzyl-2-(3-chloro-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-one (CID 134290508) is 1-benzyl-2-(3-chloro-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-(3-chloro-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-(3-chloro-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-one is Cc1c(Cl)cccc1Nc1nc(=O)c(C(F)(F)F)cn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-(3-chloro-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is CCYJURJRTOBJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O/c1-12-15(20)8-5-9-16(12)24-18-25-17(27)14(19(21,22)23)11-26(18)10-13-6-3-2-4-7-13/h2-9,11H,10H2,1H3,(H,24,25,27).
What are the key properties of 1-benzyl-2-(3-chloro-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-one?
1-benzyl-2-(3-chloro-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 393.80 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(3-chloro-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 134290508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).