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

C20H15N5O3 — CID 168571461

IUPAC2-[2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCc1cc2c(cc1C=NNc1nc(-c3ccccc3)c(C#N)c(=O)[nH]1)OCO2
InChIInChI=1S/C20H15N5O3/c1-12-7-16-17(28-11-27-16)8-14(12)10-22-25-20-23-18(13-5-3-2-4-6-13)15(9-21)19(26)24-20/h2-8,10H,11H2,1H3,(H2,23,24,25,26)
InChIKeyJUEORUZFLJOLPW-UHFFFAOYSA-N
MW373.37 g/mol
LogP2.79
Rot. Bonds4

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

2-[2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168571461) has the molecular formula C20H15N5O3 and a molecular weight of 373.37 g/mol. Its IUPAC name is 2-[2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168571461
Molecular FormulaC20H15N5O3
Molecular Weight373.37 g/mol
Exact Mass373.12
IUPAC Name2-[2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCc1cc2c(cc1C=NNc1nc(-c3ccccc3)c(C#N)c(=O)[nH]1)OCO2
InChIInChI=1S/C20H15N5O3/c1-12-7-16-17(28-11-27-16)8-14(12)10-22-25-20-23-18(13-5-3-2-4-6-13)15(9-21)19(26)24-20/h2-8,10H,11H2,1H3,(H2,23,24,25,26)
InChIKeyJUEORUZFLJOLPW-UHFFFAOYSA-N
XLogP2.79
TPSA112.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

2-[2-[[2-(3,4-dimethylphenoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572252
2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573097
2-[2-[(5-bromo-2-hydroxy-4-methylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570870
2-[2-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]benzoic acid
CID 168573688
2-[2-[[2-(4-methylphenyl)sulfonylphenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572345
2-[2-[(2-methylindazol-7-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572315
2-[2-[(3-cyano-2-hydroxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571849
2-[2-[(3-tert-butyl-2-hydroxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570755
2-[2-[(8-methylquinolin-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573505
2-[2-[(2-hydroxy-4-methyl-5-nitrophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570872
2-[2-[[4-methyl-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573487
6-oxo-4-phenyl-2-[2-[[2-[3-(trifluoromethyl)phenyl]phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168570931

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168571461) is 2-[2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is Cc1cc2c(cc1C=NNc1nc(-c3ccccc3)c(C#N)c(=O)[nH]1)OCO2.
What is the InChIKey of 2-[2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is JUEORUZFLJOLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3/c1-12-7-16-17(28-11-27-16)8-14(12)10-22-25-20-23-18(13-5-3-2-4-6-13)15(9-21)19(26)24-20/h2-8,10H,11H2,1H3,(H2,23,24,25,26).
What are the key properties of 2-[2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 373.37 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168571461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).