2-[[5-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl]methoxy]benzamide

C27H22N6O4 — CID 168570967

IUPAC2-[[5-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl]methoxy]benzamide
SMILESCOc1ccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1COc1ccccc1C(N)=O
InChIInChI=1S/C27H22N6O4/c1-36-22-12-11-17(13-19(22)16-37-23-10-6-5-9-20(23)25(29)34)15-30-33-27-31-24(18-7-3-2-4-8-18)21(14-28)26(35)32-27/h2-13,15H,16H2,1H3,(H2,29,34)(H2,31,32,33,35)
InChIKeyHKVGCISMETZRPT-UHFFFAOYSA-N
MW494.51 g/mol
LogP3.44
Rot. Bonds9

About 2-[[5-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl]methoxy]benzamide

2-[[5-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl]methoxy]benzamide (PubChem CID 168570967) has the molecular formula C27H22N6O4 and a molecular weight of 494.51 g/mol. Its IUPAC name is 2-[[5-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl]methoxy]benzamide.

Molecular Properties

Compound Name2-[[5-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl]methoxy]benzamide
PubChem CID168570967
Molecular FormulaC27H22N6O4
Molecular Weight494.51 g/mol
Exact Mass494.17
IUPAC Name2-[[5-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl]methoxy]benzamide
SMILESCOc1ccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1COc1ccccc1C(N)=O
InChIInChI=1S/C27H22N6O4/c1-36-22-12-11-17(13-19(22)16-37-23-10-6-5-9-20(23)25(29)34)15-30-33-27-31-24(18-7-3-2-4-8-18)21(14-28)26(35)32-27/h2-13,15H,16H2,1H3,(H2,29,34)(H2,31,32,33,35)
InChIKeyHKVGCISMETZRPT-UHFFFAOYSA-N
XLogP3.44
TPSA155.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[[5-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl]methoxy]benzamide?
The IUPAC name of 2-[[5-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl]methoxy]benzamide (CID 168570967) is 2-[[5-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl]methoxy]benzamide.
What is the SMILES notation for 2-[[5-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl]methoxy]benzamide?
The canonical SMILES for 2-[[5-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl]methoxy]benzamide is COc1ccc(C=NNc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1COc1ccccc1C(N)=O.
What is the InChIKey of 2-[[5-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl]methoxy]benzamide?
The InChIKey is HKVGCISMETZRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O4/c1-36-22-12-11-17(13-19(22)16-37-23-10-6-5-9-20(23)25(29)34)15-30-33-27-31-24(18-7-3-2-4-8-18)21(14-28)26(35)32-27/h2-13,15H,16H2,1H3,(H2,29,34)(H2,31,32,33,35).
What are the key properties of 2-[[5-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl]methoxy]benzamide?
2-[[5-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl]methoxy]benzamide has a molecular weight of 494.51 g/mol, XLogP of 3.44, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl]methoxy]benzamide is sourced from PubChem (CID 168570967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).