5-methoxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one

C12H9F3N2O2 — CID 1491565

IUPAC5-methoxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
SMILESCOc1cnc(-c2cccc(C(F)(F)F)c2)[nH]c1=O
InChIInChI=1S/C12H9F3N2O2/c1-19-9-6-16-10(17-11(9)18)7-3-2-4-8(5-7)12(13,14)15/h2-6H,1H3,(H,16,17,18)
InChIKeyKKCWCZUGKXYTNF-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.46
Rot. Bonds2

About 5-methoxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one

5-methoxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one (PubChem CID 1491565) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 5-methoxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methoxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
PubChem CID1491565
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name5-methoxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
SMILESCOc1cnc(-c2cccc(C(F)(F)F)c2)[nH]c1=O
InChIInChI=1S/C12H9F3N2O2/c1-19-9-6-16-10(17-11(9)18)7-3-2-4-8(5-7)12(13,14)15/h2-6H,1H3,(H,16,17,18)
InChIKeyKKCWCZUGKXYTNF-UHFFFAOYSA-N
XLogP2.46
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-methoxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one (CID 1491565) is 5-methoxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methoxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-methoxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one is COc1cnc(-c2cccc(C(F)(F)F)c2)[nH]c1=O.
What is the InChIKey of 5-methoxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The InChIKey is KKCWCZUGKXYTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c1-19-9-6-16-10(17-11(9)18)7-3-2-4-8(5-7)12(13,14)15/h2-6H,1H3,(H,16,17,18).
What are the key properties of 5-methoxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
5-methoxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one has a molecular weight of 270.21 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 1491565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).