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

C23H21N5O2 — CID 168573195

IUPAC2-[2-[(4-ethoxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESC=CCc1cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)ccc1OCC
InChIInChI=1S/C23H21N5O2/c1-3-8-18-13-16(11-12-20(18)30-4-2)15-25-28-23-26-21(17-9-6-5-7-10-17)19(14-24)22(29)27-23/h3,5-7,9-13,15H,1,4,8H2,2H3,(H2,26,27,28,29)
InChIKeyYORJAWBUJNDVIA-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.88
Rot. Bonds8

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

2-[2-[(4-ethoxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168573195) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-[2-[(4-ethoxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[(4-ethoxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168573195
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name2-[2-[(4-ethoxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESC=CCc1cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)ccc1OCC
InChIInChI=1S/C23H21N5O2/c1-3-8-18-13-16(11-12-20(18)30-4-2)15-25-28-23-26-21(17-9-6-5-7-10-17)19(14-24)22(29)27-23/h3,5-7,9-13,15H,1,4,8H2,2H3,(H2,26,27,28,29)
InChIKeyYORJAWBUJNDVIA-UHFFFAOYSA-N
XLogP3.88
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.88
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[(4-ethoxy-3-prop-2-enylphenyl)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

Related Compounds

2-[2-[(6-ethoxynaphthalen-2-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571283
2-[2-[(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573241
2-[2-[(4-ethoxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571418
2-[2-[(3,4-dioctoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572027
2-[2-[[3-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572824
2-[2-[(4-cyclopentyloxy-3-ethoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570822
2-[2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570990
2-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572871
2-[2-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572872
2-[2-[(5-chloro-2-ethoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573347
[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 168572878
2-[2-[[3-[[di(propan-2-yl)amino]methyl]-4-methoxyphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572820

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-ethoxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[(4-ethoxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168573195) is 2-[2-[(4-ethoxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[(4-ethoxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[(4-ethoxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is C=CCc1cc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)ccc1OCC.
What is the InChIKey of 2-[2-[(4-ethoxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is YORJAWBUJNDVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-3-8-18-13-16(11-12-20(18)30-4-2)15-25-28-23-26-21(17-9-6-5-7-10-17)19(14-24)22(29)27-23/h3,5-7,9-13,15H,1,4,8H2,2H3,(H2,26,27,28,29).
What are the key properties of 2-[2-[(4-ethoxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[(4-ethoxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 399.45 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-ethoxy-3-prop-2-enylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168573195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).