2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(1-phenylethyl)pyrimidin-4-one

C20H16ClF3N2O2 — CID 134565329

IUPAC2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(1-phenylethyl)pyrimidin-4-one
SMILESCOc1cn(C(C)c2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C20H16ClF3N2O2/c1-12(13-7-4-3-5-8-13)26-11-16(28-2)19(27)25-18(26)14-9-6-10-15(17(14)21)20(22,23)24/h3-12H,1-2H3
InChIKeyLCOWRYJHSHLYMP-UHFFFAOYSA-N
MW408.81 g/mol
LogP5.20
Rot. Bonds4

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

2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(1-phenylethyl)pyrimidin-4-one (PubChem CID 134565329) has the molecular formula C20H16ClF3N2O2 and a molecular weight of 408.81 g/mol. Its IUPAC name is 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(1-phenylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(1-phenylethyl)pyrimidin-4-one
PubChem CID134565329
Molecular FormulaC20H16ClF3N2O2
Molecular Weight408.81 g/mol
Exact Mass408.09
IUPAC Name2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(1-phenylethyl)pyrimidin-4-one
SMILESCOc1cn(C(C)c2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C20H16ClF3N2O2/c1-12(13-7-4-3-5-8-13)26-11-16(28-2)19(27)25-18(26)14-9-6-10-15(17(14)21)20(22,23)24/h3-12H,1-2H3
InChIKeyLCOWRYJHSHLYMP-UHFFFAOYSA-N
XLogP5.20
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.81
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Benzyl-2-[[2-chloro-3-(trifluoromethyl)phenyl]methylamino]-5-methoxypyrimidin-4-one
CID 134290822
2-[4-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-3-methylpyrimidin-4(3H)-one
CID 67408142
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-phenylmethoxypyrimidin-4-one
CID 134565201
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
2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1H-pyrimidin-6-one
CID 134565213
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 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(1-phenylethyl)pyrimidin-4-one?
The IUPAC name of 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(1-phenylethyl)pyrimidin-4-one (CID 134565329) is 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(1-phenylethyl)pyrimidin-4-one.
What is the SMILES notation for 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(1-phenylethyl)pyrimidin-4-one?
The canonical SMILES for 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(1-phenylethyl)pyrimidin-4-one is COc1cn(C(C)c2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O.
What is the InChIKey of 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(1-phenylethyl)pyrimidin-4-one?
The InChIKey is LCOWRYJHSHLYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O2/c1-12(13-7-4-3-5-8-13)26-11-16(28-2)19(27)25-18(26)14-9-6-10-15(17(14)21)20(22,23)24/h3-12H,1-2H3.
What are the key properties of 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(1-phenylethyl)pyrimidin-4-one?
2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(1-phenylethyl)pyrimidin-4-one has a molecular weight of 408.81 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(1-phenylethyl)pyrimidin-4-one is sourced from PubChem (CID 134565329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).