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

C25H18ClF3N2O2 — CID 134565201

IUPAC1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-phenylmethoxypyrimidin-4-one
SMILESO=c1nc(-c2cccc(C(F)(F)F)c2Cl)n(Cc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C25H18ClF3N2O2/c26-22-19(12-7-13-20(22)25(27,28)29)23-30-24(32)21(33-16-18-10-5-2-6-11-18)15-31(23)14-17-8-3-1-4-9-17/h1-13,15H,14,16H2
InChIKeyVEVXQNSPVKVFIA-UHFFFAOYSA-N
MW470.88 g/mol
LogP6.21
Rot. Bonds6

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

1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-phenylmethoxypyrimidin-4-one (PubChem CID 134565201) has the molecular formula C25H18ClF3N2O2 and a molecular weight of 470.88 g/mol. Its IUPAC name is 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-phenylmethoxypyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-phenylmethoxypyrimidin-4-one
PubChem CID134565201
Molecular FormulaC25H18ClF3N2O2
Molecular Weight470.88 g/mol
Exact Mass470.10
IUPAC Name1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-phenylmethoxypyrimidin-4-one
SMILESO=c1nc(-c2cccc(C(F)(F)F)c2Cl)n(Cc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C25H18ClF3N2O2/c26-22-19(12-7-13-20(22)25(27,28)29)23-30-24(32)21(33-16-18-10-5-2-6-11-18)15-31(23)14-17-8-3-1-4-9-17/h1-13,15H,14,16H2
InChIKeyVEVXQNSPVKVFIA-UHFFFAOYSA-N
XLogP6.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.88
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-chloro-2-fluorophenyl)-5-phenylmethoxy-1H-pyrimidin-6-one
CID 60101331
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-methoxypyrimidin-4-one
CID 134565214
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]-1-[[2-(hydroxymethyl)phenyl]methyl]-5-methoxypyrimidin-4-one
CID 134565308
2-[2-Chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[(4-methylphenyl)methyl]pyrimidin-4-one
CID 134565309
2-[2-Chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[(3-methylphenyl)methyl]pyrimidin-4-one
CID 134565310
2-[2-Chloro-3-(trifluoromethyl)phenyl]-1-[[3-(hydroxymethyl)phenyl]methyl]-5-methoxypyrimidin-4-one
CID 134565312
1-Benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-propan-2-yloxypyrimidin-4-one
CID 134565314
2-[1-Benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidin-5-yl]oxyacetonitrile
CID 134565315
1-Benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-(2-hydroxyethoxy)pyrimidin-4-one
CID 134565316

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-phenylmethoxypyrimidin-4-one?
The IUPAC name of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-phenylmethoxypyrimidin-4-one (CID 134565201) is 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-phenylmethoxypyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-phenylmethoxypyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-phenylmethoxypyrimidin-4-one is O=c1nc(-c2cccc(C(F)(F)F)c2Cl)n(Cc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-phenylmethoxypyrimidin-4-one?
The InChIKey is VEVXQNSPVKVFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N2O2/c26-22-19(12-7-13-20(22)25(27,28)29)23-30-24(32)21(33-16-18-10-5-2-6-11-18)15-31(23)14-17-8-3-1-4-9-17/h1-13,15H,14,16H2.
What are the key properties of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-phenylmethoxypyrimidin-4-one?
1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-5-phenylmethoxypyrimidin-4-one has a molecular weight of 470.88 g/mol, XLogP of 6.21, 6 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-phenylmethoxypyrimidin-4-one is sourced from PubChem (CID 134565201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).