4-methyl-2-[2-(2,3,4-trifluorophenyl)ethenyl]-1H-pyrimidin-6-one

C13H9F3N2O — CID 136653936

IUPAC4-methyl-2-[2-(2,3,4-trifluorophenyl)ethenyl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(C=Cc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C13H9F3N2O/c1-7-6-11(19)18-10(17-7)5-3-8-2-4-9(14)13(16)12(8)15/h2-6H,1H3,(H,17,18,19)
InChIKeyPGZBQAFJAXGOOW-UHFFFAOYSA-N
MW266.22 g/mol
LogP2.67
Rot. Bonds2

About 4-methyl-2-[2-(2,3,4-trifluorophenyl)ethenyl]-1H-pyrimidin-6-one

4-methyl-2-[2-(2,3,4-trifluorophenyl)ethenyl]-1H-pyrimidin-6-one (PubChem CID 136653936) has the molecular formula C13H9F3N2O and a molecular weight of 266.22 g/mol. Its IUPAC name is 4-methyl-2-[2-(2,3,4-trifluorophenyl)ethenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[2-(2,3,4-trifluorophenyl)ethenyl]-1H-pyrimidin-6-one
PubChem CID136653936
Molecular FormulaC13H9F3N2O
Molecular Weight266.22 g/mol
Exact Mass266.07
IUPAC Name4-methyl-2-[2-(2,3,4-trifluorophenyl)ethenyl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(C=Cc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C13H9F3N2O/c1-7-6-11(19)18-10(17-7)5-3-8-2-4-9(14)13(16)12(8)15/h2-6H,1H3,(H,17,18,19)
InChIKeyPGZBQAFJAXGOOW-UHFFFAOYSA-N
XLogP2.67
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(2,3,4-trifluorophenyl)ethenyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[2-(2,3,4-trifluorophenyl)ethenyl]-1H-pyrimidin-6-one (CID 136653936) is 4-methyl-2-[2-(2,3,4-trifluorophenyl)ethenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[2-(2,3,4-trifluorophenyl)ethenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[2-(2,3,4-trifluorophenyl)ethenyl]-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(C=Cc2ccc(F)c(F)c2F)n1.
What is the InChIKey of 4-methyl-2-[2-(2,3,4-trifluorophenyl)ethenyl]-1H-pyrimidin-6-one?
The InChIKey is PGZBQAFJAXGOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O/c1-7-6-11(19)18-10(17-7)5-3-8-2-4-9(14)13(16)12(8)15/h2-6H,1H3,(H,17,18,19).
What are the key properties of 4-methyl-2-[2-(2,3,4-trifluorophenyl)ethenyl]-1H-pyrimidin-6-one?
4-methyl-2-[2-(2,3,4-trifluorophenyl)ethenyl]-1H-pyrimidin-6-one has a molecular weight of 266.22 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(2,3,4-trifluorophenyl)ethenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136653936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).