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

C18H13ClF3N3O — CID 134565218

IUPAC5-amino-1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyrimidin-4-one
SMILESNc1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C18H13ClF3N3O/c19-15-12(7-4-8-13(15)18(20,21)22)16-24-17(26)14(23)10-25(16)9-11-5-2-1-3-6-11/h1-8,10H,9,23H2
InChIKeyLESWICSCISAESY-UHFFFAOYSA-N
MW379.77 g/mol
LogP4.21
Rot. Bonds3

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

5-amino-1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyrimidin-4-one (PubChem CID 134565218) has the molecular formula C18H13ClF3N3O and a molecular weight of 379.77 g/mol. Its IUPAC name is 5-amino-1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyrimidin-4-one
PubChem CID134565218
Molecular FormulaC18H13ClF3N3O
Molecular Weight379.77 g/mol
Exact Mass379.07
IUPAC Name5-amino-1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyrimidin-4-one
SMILESNc1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C18H13ClF3N3O/c19-15-12(7-4-8-13(15)18(20,21)22)16-24-17(26)14(23)10-25(16)9-11-5-2-1-3-6-11/h1-8,10H,9,23H2
InChIKeyLESWICSCISAESY-UHFFFAOYSA-N
XLogP4.21
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.77
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5E)-5-[(2-chlorophenyl)methylidene]-2-phenyl-3-prop-2-enylimidazol-4-one
CID 5715029
2-(2-Chlorophenyl)-3-(4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-one
CID 11647816
5-Amino-2-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 88115557
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
1-Benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carbonitrile
CID 134565219
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 5-amino-1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyrimidin-4-one?
The IUPAC name of 5-amino-1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyrimidin-4-one (CID 134565218) is 5-amino-1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyrimidin-4-one.
What is the SMILES notation for 5-amino-1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyrimidin-4-one?
The canonical SMILES for 5-amino-1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyrimidin-4-one is Nc1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O.
What is the InChIKey of 5-amino-1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyrimidin-4-one?
The InChIKey is LESWICSCISAESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O/c19-15-12(7-4-8-13(15)18(20,21)22)16-24-17(26)14(23)10-25(16)9-11-5-2-1-3-6-11/h1-8,10H,9,23H2.
What are the key properties of 5-amino-1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyrimidin-4-one?
5-amino-1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyrimidin-4-one has a molecular weight of 379.77 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]pyrimidin-4-one is sourced from PubChem (CID 134565218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).