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

C24H25N7O — CID 168571942

IUPAC2-[2-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCN1CCCN(c2ccc(C=NNc3nc(-c4ccccc4)c(C#N)c(=O)[nH]3)cc2)CC1
InChIInChI=1S/C24H25N7O/c1-30-12-5-13-31(15-14-30)20-10-8-18(9-11-20)17-26-29-24-27-22(19-6-3-2-4-7-19)21(16-25)23(32)28-24/h2-4,6-11,17H,5,12-15H2,1H3,(H2,27,28,29,32)
InChIKeyYTRFGHVEQSBGGZ-UHFFFAOYSA-N
MW427.51 g/mol
LogP2.90
Rot. Bonds5

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

2-[2-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168571942) has the molecular formula C24H25N7O and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-[2-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168571942
Molecular FormulaC24H25N7O
Molecular Weight427.51 g/mol
Exact Mass427.21
IUPAC Name2-[2-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCN1CCCN(c2ccc(C=NNc3nc(-c4ccccc4)c(C#N)c(=O)[nH]3)cc2)CC1
InChIInChI=1S/C24H25N7O/c1-30-12-5-13-31(15-14-30)20-10-8-18(9-11-20)17-26-29-24-27-22(19-6-3-2-4-7-19)21(16-25)23(32)28-24/h2-4,6-11,17H,5,12-15H2,1H3,(H2,27,28,29,32)
InChIKeyYTRFGHVEQSBGGZ-UHFFFAOYSA-N
XLogP2.90
TPSA100.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.90
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-benzylpiperazin-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572039
2-[2-[(4-cyclobutylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572385
6-oxo-2-[2-[(4-phenoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572714
2-[2-[[4-[1-(dimethylamino)ethyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571555
2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573097
2-[2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570746
2-[2-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573733
2-[2-[[4-(4-chlorophenoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571518
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
6-oxo-4-phenyl-2-[2-[[4-(2-pyrimidin-5-ylethynyl)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168573550
2-[2-[[4-(3-acetylphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570955

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168571942) is 2-[2-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is CN1CCCN(c2ccc(C=NNc3nc(-c4ccccc4)c(C#N)c(=O)[nH]3)cc2)CC1.
What is the InChIKey of 2-[2-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is YTRFGHVEQSBGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O/c1-30-12-5-13-31(15-14-30)20-10-8-18(9-11-20)17-26-29-24-27-22(19-6-3-2-4-7-19)21(16-25)23(32)28-24/h2-4,6-11,17H,5,12-15H2,1H3,(H2,27,28,29,32).
What are the key properties of 2-[2-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 427.51 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168571942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).