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

C20H16ClF3N2O — CID 134565303

IUPAC2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methyl-1-[(2-methylphenyl)methyl]pyrimidin-4-one
SMILESCc1ccccc1Cn1cc(C)c(=O)nc1-c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C20H16ClF3N2O/c1-12-6-3-4-7-14(12)11-26-10-13(2)19(27)25-18(26)15-8-5-9-16(17(15)21)20(22,23)24/h3-10H,11H2,1-2H3
InChIKeyDRFHVJCGBXAHDZ-UHFFFAOYSA-N
MW392.81 g/mol
LogP5.25
Rot. Bonds3

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

2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methyl-1-[(2-methylphenyl)methyl]pyrimidin-4-one (PubChem CID 134565303) has the molecular formula C20H16ClF3N2O and a molecular weight of 392.81 g/mol. Its IUPAC name is 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methyl-1-[(2-methylphenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methyl-1-[(2-methylphenyl)methyl]pyrimidin-4-one
PubChem CID134565303
Molecular FormulaC20H16ClF3N2O
Molecular Weight392.81 g/mol
Exact Mass392.09
IUPAC Name2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methyl-1-[(2-methylphenyl)methyl]pyrimidin-4-one
SMILESCc1ccccc1Cn1cc(C)c(=O)nc1-c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C20H16ClF3N2O/c1-12-6-3-4-7-14(12)11-26-10-13(2)19(27)25-18(26)15-8-5-9-16(17(15)21)20(22,23)24/h3-10H,11H2,1-2H3
InChIKeyDRFHVJCGBXAHDZ-UHFFFAOYSA-N
XLogP5.25
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.81
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-Chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(naphthalen-1-ylmethyl)pyrimidin-4-one
CID 91810824
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
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
2-[2-Chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one
CID 134565301

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methyl-1-[(2-methylphenyl)methyl]pyrimidin-4-one?
The IUPAC name of 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methyl-1-[(2-methylphenyl)methyl]pyrimidin-4-one (CID 134565303) is 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methyl-1-[(2-methylphenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methyl-1-[(2-methylphenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methyl-1-[(2-methylphenyl)methyl]pyrimidin-4-one is Cc1ccccc1Cn1cc(C)c(=O)nc1-c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methyl-1-[(2-methylphenyl)methyl]pyrimidin-4-one?
The InChIKey is DRFHVJCGBXAHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O/c1-12-6-3-4-7-14(12)11-26-10-13(2)19(27)25-18(26)15-8-5-9-16(17(15)21)20(22,23)24/h3-10H,11H2,1-2H3.
What are the key properties of 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methyl-1-[(2-methylphenyl)methyl]pyrimidin-4-one?
2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methyl-1-[(2-methylphenyl)methyl]pyrimidin-4-one has a molecular weight of 392.81 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methyl-1-[(2-methylphenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134565303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).