2-amino-4-(3-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

C11H7ClN4O — CID 135912052

IUPAC2-amino-4-(3-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccc(Cl)c2)nc(N)[nH]c1=O
InChIInChI=1S/C11H7ClN4O/c12-7-3-1-2-6(4-7)9-8(5-13)10(17)16-11(14)15-9/h1-4H,(H3,14,15,16,17)
InChIKeyMSPBCOCUYLPSAA-UHFFFAOYSA-N
MW246.66 g/mol
LogP1.54
Rot. Bonds1

About 2-amino-4-(3-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-amino-4-(3-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135912052) has the molecular formula C11H7ClN4O and a molecular weight of 246.66 g/mol. Its IUPAC name is 2-amino-4-(3-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135912052
Molecular FormulaC11H7ClN4O
Molecular Weight246.66 g/mol
Exact Mass246.03
IUPAC Name2-amino-4-(3-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccc(Cl)c2)nc(N)[nH]c1=O
InChIInChI=1S/C11H7ClN4O/c12-7-3-1-2-6(4-7)9-8(5-13)10(17)16-11(14)15-9/h1-4H,(H3,14,15,16,17)
InChIKeyMSPBCOCUYLPSAA-UHFFFAOYSA-N
XLogP1.54
TPSA95.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.66
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-(3-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135912052) is 2-amino-4-(3-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-(3-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2cccc(Cl)c2)nc(N)[nH]c1=O.
What is the InChIKey of 2-amino-4-(3-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is MSPBCOCUYLPSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN4O/c12-7-3-1-2-6(4-7)9-8(5-13)10(17)16-11(14)15-9/h1-4H,(H3,14,15,16,17).
What are the key properties of 2-amino-4-(3-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-amino-4-(3-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 246.66 g/mol, XLogP of 1.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135912052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).