1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-one

C19H14ClF3N2O — CID 134565322

IUPAC1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-one
SMILESCc1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C19H14ClF3N2O/c1-12-10-25(11-13-6-3-2-4-7-13)17(24-18(12)26)14-8-5-9-15(16(14)20)19(21,22)23/h2-10H,11H2,1H3
InChIKeyLIOXBOAXMDGQGG-UHFFFAOYSA-N
MW378.78 g/mol
LogP4.94
Rot. Bonds3

About 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-one

1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-one (PubChem CID 134565322) has the molecular formula C19H14ClF3N2O and a molecular weight of 378.78 g/mol. Its IUPAC name is 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-one
PubChem CID134565322
Molecular FormulaC19H14ClF3N2O
Molecular Weight378.78 g/mol
Exact Mass378.07
IUPAC Name1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-one
SMILESCc1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C19H14ClF3N2O/c1-12-10-25(11-13-6-3-2-4-7-13)17(24-18(12)26)14-8-5-9-15(16(14)20)19(21,22)23/h2-10H,11H2,1H3
InChIKeyLIOXBOAXMDGQGG-UHFFFAOYSA-N
XLogP4.94
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.78
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-chloro-3-(trifluoromethyl)phenyl]-5-hydroxy-3-methylpyrimidin-4(3H)-one
CID 67419432
2-[2-Chloro-3-(trifluoromethyl)phenyl]-1-[(2-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134565200
1-Benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-hydroxypyrimidin-4-one
CID 134565208
tert-butyl N-[1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]-N-methylcarbamate
CID 134565212
1-Benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-one
CID 134565214
1-Benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carboxamide
CID 134565215
5-Amino-1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyrimidin-4-one
CID 134565218
1-Benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carbonitrile
CID 134565219
2-[2-Chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one
CID 134565295
5-Bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methylphenyl)methyl]pyrimidin-4-one
CID 134565298
2-[2-Chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134565299
2-[2-Chloro-3-(trifluoromethyl)phenyl]-1-[(3-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 134565300

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-one?
The IUPAC name of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-one (CID 134565322) is 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-one is Cc1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O.
What is the InChIKey of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-one?
The InChIKey is LIOXBOAXMDGQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2O/c1-12-10-25(11-13-6-3-2-4-7-13)17(24-18(12)26)14-8-5-9-15(16(14)20)19(21,22)23/h2-10H,11H2,1H3.
What are the key properties of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-one?
1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-one has a molecular weight of 378.78 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-one is sourced from PubChem (CID 134565322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).