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

C29H27N7O — CID 168572039

IUPAC2-[2-[[4-(4-benzylpiperazin-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)[nH]c1=O
InChIInChI=1S/C29H27N7O/c30-19-26-27(24-9-5-2-6-10-24)32-29(33-28(26)37)34-31-20-22-11-13-25(14-12-22)36-17-15-35(16-18-36)21-23-7-3-1-4-8-23/h1-14,20H,15-18,21H2,(H2,32,33,34,37)
InChIKeyRHTNEAIAQSZZIA-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.08
Rot. Bonds7

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

2-[2-[[4-(4-benzylpiperazin-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168572039) has the molecular formula C29H27N7O and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[2-[[4-(4-benzylpiperazin-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[[4-(4-benzylpiperazin-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168572039
Molecular FormulaC29H27N7O
Molecular Weight489.58 g/mol
Exact Mass489.23
IUPAC Name2-[2-[[4-(4-benzylpiperazin-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)[nH]c1=O
InChIInChI=1S/C29H27N7O/c30-19-26-27(24-9-5-2-6-10-24)32-29(33-28(26)37)34-31-20-22-11-13-25(14-12-22)36-17-15-35(16-18-36)21-23-7-3-1-4-8-23/h1-14,20H,15-18,21H2,(H2,32,33,34,37)
InChIKeyRHTNEAIAQSZZIA-UHFFFAOYSA-N
XLogP4.08
TPSA100.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil_di_alk(35)', 'substructure': 'N/A'}, {'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-(4-methyl-1,4-diazepan-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571942
2-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571198
2-[2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573733
2-[2-[(4-cyclobutylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572385
2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570746
2-[2-[(4-hydroxy-3-phenylmethoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571552
2-[2-[[4-[(2,6-difluorophenoxy)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571129
2-[2-[[4-(oxan-4-yloxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571933
4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-hydroxybenzoic acid
CID 168571706
2-[2-[[4-[1-(dimethylamino)ethyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571555
6-oxo-4-phenyl-2-[2-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168573550
6-oxo-4-phenyl-2-[2-[[3-(2-phenylethoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168573021

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(4-benzylpiperazin-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[[4-(4-benzylpiperazin-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168572039) is 2-[2-[[4-(4-benzylpiperazin-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[[4-(4-benzylpiperazin-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[[4-(4-benzylpiperazin-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)[nH]c1=O.
What is the InChIKey of 2-[2-[[4-(4-benzylpiperazin-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is RHTNEAIAQSZZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O/c30-19-26-27(24-9-5-2-6-10-24)32-29(33-28(26)37)34-31-20-22-11-13-25(14-12-22)36-17-15-35(16-18-36)21-23-7-3-1-4-8-23/h1-14,20H,15-18,21H2,(H2,32,33,34,37).
What are the key properties of 2-[2-[[4-(4-benzylpiperazin-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[[4-(4-benzylpiperazin-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 489.58 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(4-benzylpiperazin-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168572039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).