6-oxo-4-phenyl-2-[2-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile

C24H15N7O — CID 168573550

IUPAC6-oxo-4-phenyl-2-[2-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(C#Cc3cncnc3)cc2)[nH]c1=O
InChIInChI=1S/C24H15N7O/c25-12-21-22(20-4-2-1-3-5-20)29-24(30-23(21)32)31-28-15-18-9-6-17(7-10-18)8-11-19-13-26-16-27-14-19/h1-7,9-10,13-16H,(H2,29,30,31,32)
InChIKeyKQEHVAWQUZQZFR-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.94
Rot. Bonds4

About 6-oxo-4-phenyl-2-[2-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile

6-oxo-4-phenyl-2-[2-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile (PubChem CID 168573550) has the molecular formula C24H15N7O and a molecular weight of 417.43 g/mol. Its IUPAC name is 6-oxo-4-phenyl-2-[2-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-oxo-4-phenyl-2-[2-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
PubChem CID168573550
Molecular FormulaC24H15N7O
Molecular Weight417.43 g/mol
Exact Mass417.13
IUPAC Name6-oxo-4-phenyl-2-[2-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(C#Cc3cncnc3)cc2)[nH]c1=O
InChIInChI=1S/C24H15N7O/c25-12-21-22(20-4-2-1-3-5-20)29-24(30-23(21)32)31-28-15-18-9-6-17(7-10-18)8-11-19-13-26-16-27-14-19/h1-7,9-10,13-16H,(H2,29,30,31,32)
InChIKeyKQEHVAWQUZQZFR-UHFFFAOYSA-N
XLogP2.94
TPSA119.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-oxo-2-[2-[(4-phenoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572714
2-[2-[(4-cyclobutylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572385
2-[2-[[4-(4-chlorophenoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571518
2-[2-[[4-(4-nitrophenoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572326
2-[2-[[4-[1-(dimethylamino)ethyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571555
2-[2-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573393
2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570746
6-oxo-4-phenyl-2-[2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168570932
2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573097
4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-hydroxybenzoic acid
CID 168571706
2-[2-[[4-(3-acetylphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570955
3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]benzoic acid
CID 168571969

Frequently Asked Questions

What is the IUPAC name of 6-oxo-4-phenyl-2-[2-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-oxo-4-phenyl-2-[2-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile (CID 168573550) is 6-oxo-4-phenyl-2-[2-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-oxo-4-phenyl-2-[2-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-oxo-4-phenyl-2-[2-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(C#Cc3cncnc3)cc2)[nH]c1=O.
What is the InChIKey of 6-oxo-4-phenyl-2-[2-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile?
The InChIKey is KQEHVAWQUZQZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N7O/c25-12-21-22(20-4-2-1-3-5-20)29-24(30-23(21)32)31-28-15-18-9-6-17(7-10-18)8-11-19-13-26-16-27-14-19/h1-7,9-10,13-16H,(H2,29,30,31,32).
What are the key properties of 6-oxo-4-phenyl-2-[2-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile?
6-oxo-4-phenyl-2-[2-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile has a molecular weight of 417.43 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-4-phenyl-2-[2-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168573550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).