1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carbonitrile

C19H11ClF3N3O — CID 134565219

IUPAC1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C19H11ClF3N3O/c20-16-14(7-4-8-15(16)19(21,22)23)17-25-18(27)13(9-24)11-26(17)10-12-5-2-1-3-6-12/h1-8,11H,10H2
InChIKeyBWJFNCBNIXRYMO-UHFFFAOYSA-N
MW389.76 g/mol
LogP4.50
Rot. Bonds3

About 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carbonitrile

1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carbonitrile (PubChem CID 134565219) has the molecular formula C19H11ClF3N3O and a molecular weight of 389.76 g/mol. Its IUPAC name is 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carbonitrile
PubChem CID134565219
Molecular FormulaC19H11ClF3N3O
Molecular Weight389.76 g/mol
Exact Mass389.05
IUPAC Name1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C19H11ClF3N3O/c20-16-14(7-4-8-15(16)19(21,22)23)17-25-18(27)13(9-24)11-26(17)10-12-5-2-1-3-6-12/h1-8,11H,10H2
InChIKeyBWJFNCBNIXRYMO-UHFFFAOYSA-N
XLogP4.50
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.76
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
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]-5-methyl-1-[(2-methylphenyl)methyl]pyrimidin-4-one
CID 134565303
2-[2-Chloro-3-(trifluoromethyl)phenyl]-5-fluoro-1-[(2-methylphenyl)methyl]pyrimidin-4-one
CID 134565304
2-[[2-[2-Chloro-3-(trifluoromethyl)phenyl]-5-methoxy-4-oxopyrimidin-1-yl]methyl]benzonitrile
CID 134565305
3-[[2-[2-Chloro-3-(trifluoromethyl)phenyl]-5-methoxy-4-oxopyrimidin-1-yl]methyl]benzonitrile
CID 134565306

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carbonitrile?
The IUPAC name of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carbonitrile (CID 134565219) is 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carbonitrile is N#Cc1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O.
What is the InChIKey of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carbonitrile?
The InChIKey is BWJFNCBNIXRYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N3O/c20-16-14(7-4-8-15(16)19(21,22)23)17-25-18(27)13(9-24)11-26(17)10-12-5-2-1-3-6-12/h1-8,11H,10H2.
What are the key properties of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carbonitrile?
1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carbonitrile has a molecular weight of 389.76 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carbonitrile is sourced from PubChem (CID 134565219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).