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

C18H12ClF3N2O — CID 134565332

IUPAC1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyrimidin-4-one
SMILESO=c1ccn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)n1
InChIInChI=1S/C18H12ClF3N2O/c19-16-13(7-4-8-14(16)18(20,21)22)17-23-15(25)9-10-24(17)11-12-5-2-1-3-6-12/h1-10H,11H2
InChIKeyGFJHJSDQVQVRPJ-UHFFFAOYSA-N
MW364.75 g/mol
LogP4.63
Rot. Bonds3

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

1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyrimidin-4-one (PubChem CID 134565332) has the molecular formula C18H12ClF3N2O and a molecular weight of 364.75 g/mol. Its IUPAC name is 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyrimidin-4-one
PubChem CID134565332
Molecular FormulaC18H12ClF3N2O
Molecular Weight364.75 g/mol
Exact Mass364.06
IUPAC Name1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyrimidin-4-one
SMILESO=c1ccn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)n1
InChIInChI=1S/C18H12ClF3N2O/c19-16-13(7-4-8-14(16)18(20,21)22)17-23-15(25)9-10-24(17)11-12-5-2-1-3-6-12/h1-10H,11H2
InChIKeyGFJHJSDQVQVRPJ-UHFFFAOYSA-N
XLogP4.63
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.75
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-chloro-3-(trifluoromethyl)phenyl]-5-hydroxy-3-methylpyrimidin-4(3H)-one
CID 67419432
2-(2-Chlorophenyl)-3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-one
CID 11647816
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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyrimidin-4-one?
The IUPAC name of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyrimidin-4-one (CID 134565332) is 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyrimidin-4-one is O=c1ccn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)n1.
What is the InChIKey of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyrimidin-4-one?
The InChIKey is GFJHJSDQVQVRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O/c19-16-13(7-4-8-14(16)18(20,21)22)17-23-15(25)9-10-24(17)11-12-5-2-1-3-6-12/h1-10H,11H2.
What are the key properties of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyrimidin-4-one?
1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyrimidin-4-one has a molecular weight of 364.75 g/mol, XLogP of 4.63, 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]pyrimidin-4-one is sourced from PubChem (CID 134565332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).