3-[(3-fluorophenyl)methyl]-6-(2-phenylethynyl)pyrimidin-4-one

C19H13FN2O — CID 21089192

IUPAC3-[(3-fluorophenyl)methyl]-6-(2-phenylethynyl)pyrimidin-4-one
SMILESO=c1cc(C#Cc2ccccc2)ncn1Cc1cccc(F)c1
InChIInChI=1S/C19H13FN2O/c20-17-8-4-7-16(11-17)13-22-14-21-18(12-19(22)23)10-9-15-5-2-1-3-6-15/h1-8,11-12,14H,13H2
InChIKeyTXNVEYIPKNYRNL-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.83
Rot. Bonds2

About 3-[(3-fluorophenyl)methyl]-6-(2-phenylethynyl)pyrimidin-4-one

3-[(3-fluorophenyl)methyl]-6-(2-phenylethynyl)pyrimidin-4-one (PubChem CID 21089192) has the molecular formula C19H13FN2O and a molecular weight of 304.32 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl]-6-(2-phenylethynyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl]-6-(2-phenylethynyl)pyrimidin-4-one
PubChem CID21089192
Molecular FormulaC19H13FN2O
Molecular Weight304.32 g/mol
Exact Mass304.10
IUPAC Name3-[(3-fluorophenyl)methyl]-6-(2-phenylethynyl)pyrimidin-4-one
SMILESO=c1cc(C#Cc2ccccc2)ncn1Cc1cccc(F)c1
InChIInChI=1S/C19H13FN2O/c20-17-8-4-7-16(11-17)13-22-14-21-18(12-19(22)23)10-9-15-5-2-1-3-6-15/h1-8,11-12,14H,13H2
InChIKeyTXNVEYIPKNYRNL-UHFFFAOYSA-N
XLogP2.83
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl]-6-(2-phenylethynyl)pyrimidin-4-one?
The IUPAC name of 3-[(3-fluorophenyl)methyl]-6-(2-phenylethynyl)pyrimidin-4-one (CID 21089192) is 3-[(3-fluorophenyl)methyl]-6-(2-phenylethynyl)pyrimidin-4-one.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl]-6-(2-phenylethynyl)pyrimidin-4-one?
The canonical SMILES for 3-[(3-fluorophenyl)methyl]-6-(2-phenylethynyl)pyrimidin-4-one is O=c1cc(C#Cc2ccccc2)ncn1Cc1cccc(F)c1.
What is the InChIKey of 3-[(3-fluorophenyl)methyl]-6-(2-phenylethynyl)pyrimidin-4-one?
The InChIKey is TXNVEYIPKNYRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2O/c20-17-8-4-7-16(11-17)13-22-14-21-18(12-19(22)23)10-9-15-5-2-1-3-6-15/h1-8,11-12,14H,13H2.
What are the key properties of 3-[(3-fluorophenyl)methyl]-6-(2-phenylethynyl)pyrimidin-4-one?
3-[(3-fluorophenyl)methyl]-6-(2-phenylethynyl)pyrimidin-4-one has a molecular weight of 304.32 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl]-6-(2-phenylethynyl)pyrimidin-4-one is sourced from PubChem (CID 21089192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).