2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one

C20H15ClF4N2O2 — CID 134565301

IUPAC2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)cc2C)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C20H15ClF4N2O2/c1-11-8-13(22)7-6-12(11)9-27-10-16(29-2)19(28)26-18(27)14-4-3-5-15(17(14)21)20(23,24)25/h3-8,10H,9H2,1-2H3
InChIKeyVSGDGYZRUSRKCS-UHFFFAOYSA-N
MW426.80 g/mol
LogP5.09
Rot. Bonds4

About 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one

2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one (PubChem CID 134565301) has the molecular formula C20H15ClF4N2O2 and a molecular weight of 426.80 g/mol. Its IUPAC name is 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one
PubChem CID134565301
Molecular FormulaC20H15ClF4N2O2
Molecular Weight426.80 g/mol
Exact Mass426.08
IUPAC Name2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)cc2C)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C20H15ClF4N2O2/c1-11-8-13(22)7-6-12(11)9-27-10-16(29-2)19(28)26-18(27)14-4-3-5-15(17(14)21)20(23,24)25/h3-8,10H,9H2,1-2H3
InChIKeyVSGDGYZRUSRKCS-UHFFFAOYSA-N
XLogP5.09
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.80
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one?
The IUPAC name of 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one (CID 134565301) is 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one?
The canonical SMILES for 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one is COc1cn(Cc2ccc(F)cc2C)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O.
What is the InChIKey of 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one?
The InChIKey is VSGDGYZRUSRKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF4N2O2/c1-11-8-13(22)7-6-12(11)9-27-10-16(29-2)19(28)26-18(27)14-4-3-5-15(17(14)21)20(23,24)25/h3-8,10H,9H2,1-2H3.
What are the key properties of 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one?
2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one has a molecular weight of 426.80 g/mol, XLogP of 5.09, 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]-1-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134565301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).