4-(3-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

C11H6FN3O — CID 135412655

IUPAC4-(3-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccc(F)c2)nc[nH]c1=O
InChIInChI=1S/C11H6FN3O/c12-8-3-1-2-7(4-8)10-9(5-13)11(16)15-6-14-10/h1-4,6H,(H,14,15,16)
InChIKeyCUAFVUOPGCABBH-UHFFFAOYSA-N
MW215.19 g/mol
LogP1.45
Rot. Bonds1

About 4-(3-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

4-(3-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135412655) has the molecular formula C11H6FN3O and a molecular weight of 215.19 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135412655
Molecular FormulaC11H6FN3O
Molecular Weight215.19 g/mol
Exact Mass215.05
IUPAC Name4-(3-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccc(F)c2)nc[nH]c1=O
InChIInChI=1S/C11H6FN3O/c12-8-3-1-2-7(4-8)10-9(5-13)11(16)15-6-14-10/h1-4,6H,(H,14,15,16)
InChIKeyCUAFVUOPGCABBH-UHFFFAOYSA-N
XLogP1.45
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.19
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(3-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135412655) is 4-(3-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2cccc(F)c2)nc[nH]c1=O.
What is the InChIKey of 4-(3-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is CUAFVUOPGCABBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6FN3O/c12-8-3-1-2-7(4-8)10-9(5-13)11(16)15-6-14-10/h1-4,6H,(H,14,15,16).
What are the key properties of 4-(3-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(3-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 215.19 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135412655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).