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

C25H19N5O2 — CID 168570934

IUPAC2-[2-[[3-(2-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccccc1-c1cccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1
InChIInChI=1S/C25H19N5O2/c1-32-22-13-6-5-12-20(22)19-11-7-8-17(14-19)16-27-30-25-28-23(18-9-3-2-4-10-18)21(15-26)24(31)29-25/h2-14,16H,1H3,(H2,28,29,30,31)
InChIKeyJKBJYEZZVMZVBC-UHFFFAOYSA-N
MW421.46 g/mol
LogP4.43
Rot. Bonds6

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

2-[2-[[3-(2-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168570934) has the molecular formula C25H19N5O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is 2-[2-[[3-(2-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[[3-(2-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168570934
Molecular FormulaC25H19N5O2
Molecular Weight421.46 g/mol
Exact Mass421.15
IUPAC Name2-[2-[[3-(2-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccccc1-c1cccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1
InChIInChI=1S/C25H19N5O2/c1-32-22-13-6-5-12-20(22)19-11-7-8-17(14-19)16-27-30-25-28-23(18-9-3-2-4-10-18)21(15-26)24(31)29-25/h2-14,16H,1H3,(H2,28,29,30,31)
InChIKeyJKBJYEZZVMZVBC-UHFFFAOYSA-N
XLogP4.43
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.43
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(2-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[[3-(2-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168570934) is 2-[2-[[3-(2-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[[3-(2-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[[3-(2-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is COc1ccccc1-c1cccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1.
What is the InChIKey of 2-[2-[[3-(2-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is JKBJYEZZVMZVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O2/c1-32-22-13-6-5-12-20(22)19-11-7-8-17(14-19)16-27-30-25-28-23(18-9-3-2-4-10-18)21(15-26)24(31)29-25/h2-14,16H,1H3,(H2,28,29,30,31).
What are the key properties of 2-[2-[[3-(2-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[[3-(2-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 421.46 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(2-methoxyphenyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168570934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).