2-[2-(1H-indol-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C20H14N6O — CID 168572558

IUPAC2-[2-(1H-indol-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2cccc3[nH]ccc23)[nH]c1=O
InChIInChI=1S/C20H14N6O/c21-11-16-18(13-5-2-1-3-6-13)24-20(25-19(16)27)26-23-12-14-7-4-8-17-15(14)9-10-22-17/h1-10,12,22H,(H2,24,25,26,27)
InChIKeyUNWJGOSOMIUWTH-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.24
Rot. Bonds4

About 2-[2-(1H-indol-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-(1H-indol-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168572558) has the molecular formula C20H14N6O and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-[2-(1H-indol-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-(1H-indol-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168572558
Molecular FormulaC20H14N6O
Molecular Weight354.37 g/mol
Exact Mass354.12
IUPAC Name2-[2-(1H-indol-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2cccc3[nH]ccc23)[nH]c1=O
InChIInChI=1S/C20H14N6O/c21-11-16-18(13-5-2-1-3-6-13)24-20(25-19(16)27)26-23-12-14-7-4-8-17-15(14)9-10-22-17/h1-10,12,22H,(H2,24,25,26,27)
InChIKeyUNWJGOSOMIUWTH-UHFFFAOYSA-N
XLogP3.24
TPSA109.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(4-fluoro-1H-indol-7-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571865
2-[2-[(3-cyano-2-hydroxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571849
2-[2-[(1-bromonaphthalen-2-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572225
2-[2-[(3-tert-butyl-2-hydroxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570755
6-oxo-4-phenyl-2-[2-[[2-[3-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168570931
2-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
CID 168573688
2-[2-[(2-methylindazol-7-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572315
2-[2-[(3,5-dimethoxynaphthalen-2-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572411
2-[2-[(8-methylquinolin-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573505
2-[2-[(4-bromo-3-fluoro-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571732
2-[2-[(4-chloro-2,3-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573667
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 2-[2-(1H-indol-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-(1H-indol-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168572558) is 2-[2-(1H-indol-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-(1H-indol-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-(1H-indol-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(NN=Cc2cccc3[nH]ccc23)[nH]c1=O.
What is the InChIKey of 2-[2-(1H-indol-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is UNWJGOSOMIUWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6O/c21-11-16-18(13-5-2-1-3-6-13)24-20(25-19(16)27)26-23-12-14-7-4-8-17-15(14)9-10-22-17/h1-10,12,22H,(H2,24,25,26,27).
What are the key properties of 2-[2-(1H-indol-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-(1H-indol-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 354.37 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-indol-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168572558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).