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

C20H17ClF3N3O — CID 134565335

IUPAC1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(dimethylamino)pyrimidin-4-one
SMILESCN(C)c1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C20H17ClF3N3O/c1-26(2)16-12-27(11-13-7-4-3-5-8-13)18(25-19(16)28)14-9-6-10-15(17(14)21)20(22,23)24/h3-10,12H,11H2,1-2H3
InChIKeyUJIRZHSJOADRMK-UHFFFAOYSA-N
MW407.82 g/mol
LogP4.70
Rot. Bonds4

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

1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(dimethylamino)pyrimidin-4-one (PubChem CID 134565335) has the molecular formula C20H17ClF3N3O and a molecular weight of 407.82 g/mol. Its IUPAC name is 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(dimethylamino)pyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(dimethylamino)pyrimidin-4-one
PubChem CID134565335
Molecular FormulaC20H17ClF3N3O
Molecular Weight407.82 g/mol
Exact Mass407.10
IUPAC Name1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(dimethylamino)pyrimidin-4-one
SMILESCN(C)c1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C20H17ClF3N3O/c1-26(2)16-12-27(11-13-7-4-3-5-8-13)18(25-19(16)28)14-9-6-10-15(17(14)21)20(22,23)24/h3-10,12H,11H2,1-2H3
InChIKeyUJIRZHSJOADRMK-UHFFFAOYSA-N
XLogP4.70
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.82
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2-Chloro-6-fluorophenyl)methyl-methylamino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8365265
(5E)-5-[(2-chlorophenyl)methylidene]-2-phenyl-3-prop-2-enylimidazol-4-one
CID 5715029
N-[1-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chlorophenyl)-6-oxopyrimidin-5-yl]-2,2,2-trifluoroacetamide
CID 58812525
5-Amino-2-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 88115557
6-(4-Chlorophenyl)-2-(4,4-difluoro-4-iodobutyl)-3-[[3-[(dimethylamino)methyl]phenyl]methyl]pyrimidin-4-one
CID 130205473
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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(dimethylamino)pyrimidin-4-one?
The IUPAC name of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(dimethylamino)pyrimidin-4-one (CID 134565335) is 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(dimethylamino)pyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(dimethylamino)pyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(dimethylamino)pyrimidin-4-one is CN(C)c1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O.
What is the InChIKey of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(dimethylamino)pyrimidin-4-one?
The InChIKey is UJIRZHSJOADRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O/c1-26(2)16-12-27(11-13-7-4-3-5-8-13)18(25-19(16)28)14-9-6-10-15(17(14)21)20(22,23)24/h3-10,12H,11H2,1-2H3.
What are the key properties of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(dimethylamino)pyrimidin-4-one?
1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(dimethylamino)pyrimidin-4-one has a molecular weight of 407.82 g/mol, XLogP of 4.70, 4 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]-5-(dimethylamino)pyrimidin-4-one is sourced from PubChem (CID 134565335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).