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

C13H11FN2O — CID 136658949

IUPAC2-[2-(3-fluorophenyl)ethenyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(C=Cc2cccc(F)c2)n1
InChIInChI=1S/C13H11FN2O/c1-9-7-13(17)16-12(15-9)6-5-10-3-2-4-11(14)8-10/h2-8H,1H3,(H,15,16,17)
InChIKeyYYLVRAYYCJTHKB-UHFFFAOYSA-N
MW230.24 g/mol
LogP2.39
Rot. Bonds2

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

2-[2-(3-fluorophenyl)ethenyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 136658949) has the molecular formula C13H11FN2O and a molecular weight of 230.24 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)ethenyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)ethenyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID136658949
Molecular FormulaC13H11FN2O
Molecular Weight230.24 g/mol
Exact Mass230.09
IUPAC Name2-[2-(3-fluorophenyl)ethenyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(C=Cc2cccc(F)c2)n1
InChIInChI=1S/C13H11FN2O/c1-9-7-13(17)16-12(15-9)6-5-10-3-2-4-11(14)8-10/h2-8H,1H3,(H,15,16,17)
InChIKeyYYLVRAYYCJTHKB-UHFFFAOYSA-N
XLogP2.39
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)ethenyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(3-fluorophenyl)ethenyl]-4-methyl-1H-pyrimidin-6-one (CID 136658949) is 2-[2-(3-fluorophenyl)ethenyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(3-fluorophenyl)ethenyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(3-fluorophenyl)ethenyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(C=Cc2cccc(F)c2)n1.
What is the InChIKey of 2-[2-(3-fluorophenyl)ethenyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is YYLVRAYYCJTHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O/c1-9-7-13(17)16-12(15-9)6-5-10-3-2-4-11(14)8-10/h2-8H,1H3,(H,15,16,17).
What are the key properties of 2-[2-(3-fluorophenyl)ethenyl]-4-methyl-1H-pyrimidin-6-one?
2-[2-(3-fluorophenyl)ethenyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 230.24 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)ethenyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136658949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).