2-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C25H26N6O — CID 168571198

IUPAC2-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCC1CCN(Cc2cccc(C=NNc3nc(-c4ccccc4)c(C#N)c(=O)[nH]3)c2)CC1
InChIInChI=1S/C25H26N6O/c1-18-10-12-31(13-11-18)17-20-7-5-6-19(14-20)16-27-30-25-28-23(21-8-3-2-4-9-21)22(15-26)24(32)29-25/h2-9,14,16,18H,10-13,17H2,1H3,(H2,28,29,30,32)
InChIKeyABUDGOBLGFEXJH-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.99
Rot. Bonds6

About 2-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168571198) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168571198
Molecular FormulaC25H26N6O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC Name2-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCC1CCN(Cc2cccc(C=NNc3nc(-c4ccccc4)c(C#N)c(=O)[nH]3)c2)CC1
InChIInChI=1S/C25H26N6O/c1-18-10-12-31(13-11-18)17-20-7-5-6-19(14-20)16-27-30-25-28-23(21-8-3-2-4-9-21)22(15-26)24(32)29-25/h2-9,14,16,18H,10-13,17H2,1H3,(H2,28,29,30,32)
InChIKeyABUDGOBLGFEXJH-UHFFFAOYSA-N
XLogP3.99
TPSA97.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.99
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'}

Analyze 2-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168571198) is 2-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is CC1CCN(Cc2cccc(C=NNc3nc(-c4ccccc4)c(C#N)c(=O)[nH]3)c2)CC1.
What is the InChIKey of 2-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is ABUDGOBLGFEXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O/c1-18-10-12-31(13-11-18)17-20-7-5-6-19(14-20)16-27-30-25-28-23(21-8-3-2-4-9-21)22(15-26)24(32)29-25/h2-9,14,16,18H,10-13,17H2,1H3,(H2,28,29,30,32).
What are the key properties of 2-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 426.52 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168571198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).