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

C23H16ClF3N2O2 — CID 91810824

IUPAC2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(naphthalen-1-ylmethyl)pyrimidin-4-one
SMILESCOc1cn(Cc2cccc3ccccc23)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C23H16ClF3N2O2/c1-31-19-13-29(12-15-8-4-7-14-6-2-3-9-16(14)15)21(28-22(19)30)17-10-5-11-18(20(17)24)23(25,26)27/h2-11,13H,12H2,1H3
InChIKeyNIBXQEDFLRWGRS-UHFFFAOYSA-N
MW444.84 g/mol
LogP5.79
Rot. Bonds4

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

2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(naphthalen-1-ylmethyl)pyrimidin-4-one (PubChem CID 91810824) has the molecular formula C23H16ClF3N2O2 and a molecular weight of 444.84 g/mol. Its IUPAC name is 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(naphthalen-1-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(naphthalen-1-ylmethyl)pyrimidin-4-one
PubChem CID91810824
Molecular FormulaC23H16ClF3N2O2
Molecular Weight444.84 g/mol
Exact Mass444.09
IUPAC Name2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(naphthalen-1-ylmethyl)pyrimidin-4-one
SMILESCOc1cn(Cc2cccc3ccccc23)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C23H16ClF3N2O2/c1-31-19-13-29(12-15-8-4-7-14-6-2-3-9-16(14)15)21(28-22(19)30)17-10-5-11-18(20(17)24)23(25,26)27/h2-11,13H,12H2,1H3
InChIKeyNIBXQEDFLRWGRS-UHFFFAOYSA-N
XLogP5.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.84
LogP ≤ 55.79
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-(naphthalen-1-ylmethyl)pyrimidin-4-one?
The IUPAC name of 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(naphthalen-1-ylmethyl)pyrimidin-4-one (CID 91810824) is 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(naphthalen-1-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(naphthalen-1-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(naphthalen-1-ylmethyl)pyrimidin-4-one is COc1cn(Cc2cccc3ccccc23)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O.
What is the InChIKey of 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(naphthalen-1-ylmethyl)pyrimidin-4-one?
The InChIKey is NIBXQEDFLRWGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N2O2/c1-31-19-13-29(12-15-8-4-7-14-6-2-3-9-16(14)15)21(28-22(19)30)17-10-5-11-18(20(17)24)23(25,26)27/h2-11,13H,12H2,1H3.
What are the key properties of 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(naphthalen-1-ylmethyl)pyrimidin-4-one?
2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-(naphthalen-1-ylmethyl)pyrimidin-4-one has a molecular weight of 444.84 g/mol, XLogP of 5.79, 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-(naphthalen-1-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 91810824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).