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

C11H5ClFN3O — CID 135524442

IUPAC4-(3-chloro-4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(F)c(Cl)c2)nc[nH]c1=O
InChIInChI=1S/C11H5ClFN3O/c12-8-3-6(1-2-9(8)13)10-7(4-14)11(17)16-5-15-10/h1-3,5H,(H,15,16,17)
InChIKeyYUGLKCHINMOIMY-UHFFFAOYSA-N
MW249.63 g/mol
LogP2.10
Rot. Bonds1

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

4-(3-chloro-4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135524442) has the molecular formula C11H5ClFN3O and a molecular weight of 249.63 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135524442
Molecular FormulaC11H5ClFN3O
Molecular Weight249.63 g/mol
Exact Mass249.01
IUPAC Name4-(3-chloro-4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(F)c(Cl)c2)nc[nH]c1=O
InChIInChI=1S/C11H5ClFN3O/c12-8-3-6(1-2-9(8)13)10-7(4-14)11(17)16-5-15-10/h1-3,5H,(H,15,16,17)
InChIKeyYUGLKCHINMOIMY-UHFFFAOYSA-N
XLogP2.10
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.63
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135524442) is 4-(3-chloro-4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccc(F)c(Cl)c2)nc[nH]c1=O.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is YUGLKCHINMOIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClFN3O/c12-8-3-6(1-2-9(8)13)10-7(4-14)11(17)16-5-15-10/h1-3,5H,(H,15,16,17).
What are the key properties of 4-(3-chloro-4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
4-(3-chloro-4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 249.63 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135524442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).