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

C20H16ClF3N2O2 — CID 134565295

IUPAC2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2C)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C20H16ClF3N2O2/c1-12-6-3-4-7-13(12)10-26-11-16(28-2)19(27)25-18(26)14-8-5-9-15(17(14)21)20(22,23)24/h3-9,11H,10H2,1-2H3
InChIKeyWRBADKHLZKPXKM-UHFFFAOYSA-N
MW408.81 g/mol
LogP4.95
Rot. Bonds4

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

2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one (PubChem CID 134565295) 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-[(2-methylphenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one
PubChem CID134565295
Molecular FormulaC20H16ClF3N2O2
Molecular Weight408.81 g/mol
Exact Mass408.09
IUPAC Name2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2C)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C20H16ClF3N2O2/c1-12-6-3-4-7-13(12)10-26-11-16(28-2)19(27)25-18(26)14-8-5-9-15(17(14)21)20(22,23)24/h3-9,11H,10H2,1-2H3
InChIKeyWRBADKHLZKPXKM-UHFFFAOYSA-N
XLogP4.95
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.81
LogP ≤ 54.95
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]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one?
The IUPAC name of 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one (CID 134565295) is 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one is COc1cn(Cc2ccccc2C)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O.
What is the InChIKey of 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one?
The InChIKey is WRBADKHLZKPXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O2/c1-12-6-3-4-7-13(12)10-26-11-16(28-2)19(27)25-18(26)14-8-5-9-15(17(14)21)20(22,23)24/h3-9,11H,10H2,1-2H3.
What are the key properties of 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one?
2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one has a molecular weight of 408.81 g/mol, XLogP of 4.95, 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-[(2-methylphenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134565295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).