2-[2-[(8-methylquinolin-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C22H16N6O — CID 168573505

IUPAC2-[2-[(8-methylquinolin-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCc1ccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c2cccnc12
InChIInChI=1S/C22H16N6O/c1-14-9-10-16(17-8-5-11-24-19(14)17)13-25-28-22-26-20(15-6-3-2-4-7-15)18(12-23)21(29)27-22/h2-11,13H,1H3,(H2,26,27,28,29)
InChIKeySHYKSCGCGJMFIC-UHFFFAOYSA-N
MW380.41 g/mol
LogP3.61
Rot. Bonds4

About 2-[2-[(8-methylquinolin-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-[(8-methylquinolin-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168573505) has the molecular formula C22H16N6O and a molecular weight of 380.41 g/mol. Its IUPAC name is 2-[2-[(8-methylquinolin-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[(8-methylquinolin-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168573505
Molecular FormulaC22H16N6O
Molecular Weight380.41 g/mol
Exact Mass380.14
IUPAC Name2-[2-[(8-methylquinolin-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCc1ccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c2cccnc12
InChIInChI=1S/C22H16N6O/c1-14-9-10-16(17-8-5-11-24-19(14)17)13-25-28-22-26-20(15-6-3-2-4-7-15)18(12-23)21(29)27-22/h2-11,13H,1H3,(H2,26,27,28,29)
InChIKeySHYKSCGCGJMFIC-UHFFFAOYSA-N
XLogP3.61
TPSA106.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-[2-[(1-bromonaphthalen-2-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572225
2-[2-[[2-(3,4-dimethylphenoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572252
2-[2-[(4-bromo-3-fluoro-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571732
2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573097
2-[2-[(5-bromo-2-hydroxy-4-methylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570870
2-[2-(1H-indol-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572558
2-[2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571461
2-[2-[(4-ethoxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571418
2-[2-[(3-ethoxy-2,4-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571506
2-[2-[(3-tert-butyl-2-hydroxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570755
2-[2-[(5-ethynyl-2-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571834
2-[2-[(4-chloro-2,3-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573667

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(8-methylquinolin-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[(8-methylquinolin-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168573505) is 2-[2-[(8-methylquinolin-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[(8-methylquinolin-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[(8-methylquinolin-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is Cc1ccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c2cccnc12.
What is the InChIKey of 2-[2-[(8-methylquinolin-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is SHYKSCGCGJMFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O/c1-14-9-10-16(17-8-5-11-24-19(14)17)13-25-28-22-26-20(15-6-3-2-4-7-15)18(12-23)21(29)27-22/h2-11,13H,1H3,(H2,26,27,28,29).
What are the key properties of 2-[2-[(8-methylquinolin-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[(8-methylquinolin-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 380.41 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(8-methylquinolin-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168573505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).