2-(4-chloroanilino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C17H11ClN4O — CID 135533451

IUPAC2-(4-chloroanilino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(Nc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C17H11ClN4O/c18-12-6-8-13(9-7-12)20-17-21-15(11-4-2-1-3-5-11)14(10-19)16(23)22-17/h1-9H,(H2,20,21,22,23)
InChIKeyVQOGTUSUCNOWHD-UHFFFAOYSA-N
MW322.76 g/mol
LogP3.71
Rot. Bonds3

About 2-(4-chloroanilino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-(4-chloroanilino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 135533451) has the molecular formula C17H11ClN4O and a molecular weight of 322.76 g/mol. Its IUPAC name is 2-(4-chloroanilino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-chloroanilino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID135533451
Molecular FormulaC17H11ClN4O
Molecular Weight322.76 g/mol
Exact Mass322.06
IUPAC Name2-(4-chloroanilino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(Nc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C17H11ClN4O/c18-12-6-8-13(9-7-12)20-17-21-15(11-4-2-1-3-5-11)14(10-19)16(23)22-17/h1-9H,(H2,20,21,22,23)
InChIKeyVQOGTUSUCNOWHD-UHFFFAOYSA-N
XLogP3.71
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 53.71
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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Related Compounds

CID 135408788
CID 135408788
CID 136002590
CID 136002590
CID 135442069
CID 135442069
CID 135472778
CID 135472778
CID 135488566
CID 135488566
CID 135925086
CID 135925086
CID 136002591
CID 136002591
CID 136203699
CID 136203699
CID 135442068
CID 135442068
CID 135538485
CID 135538485
CID 155110220
CID 155110220
CID 135411089
CID 135411089

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-chloroanilino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 135533451) is 2-(4-chloroanilino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-chloroanilino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-chloroanilino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(Nc2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of 2-(4-chloroanilino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is VQOGTUSUCNOWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4O/c18-12-6-8-13(9-7-12)20-17-21-15(11-4-2-1-3-5-11)14(10-19)16(23)22-17/h1-9H,(H2,20,21,22,23).
What are the key properties of 2-(4-chloroanilino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-(4-chloroanilino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 322.76 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135533451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).