2-[2-(1-benzofuran-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C20H13N5O2 — CID 168572729

IUPAC2-[2-(1-benzofuran-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2cccc3occc23)[nH]c1=O
InChIInChI=1S/C20H13N5O2/c21-11-16-18(13-5-2-1-3-6-13)23-20(24-19(16)26)25-22-12-14-7-4-8-17-15(14)9-10-27-17/h1-10,12H,(H2,23,24,25,26)
InChIKeyAPADMZJUCPMROS-UHFFFAOYSA-N
MW355.36 g/mol
LogP3.50
Rot. Bonds4

About 2-[2-(1-benzofuran-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-(1-benzofuran-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168572729) has the molecular formula C20H13N5O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is 2-[2-(1-benzofuran-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-(1-benzofuran-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168572729
Molecular FormulaC20H13N5O2
Molecular Weight355.36 g/mol
Exact Mass355.11
IUPAC Name2-[2-(1-benzofuran-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2cccc3occc23)[nH]c1=O
InChIInChI=1S/C20H13N5O2/c21-11-16-18(13-5-2-1-3-6-13)23-20(24-19(16)26)25-22-12-14-7-4-8-17-15(14)9-10-27-17/h1-10,12H,(H2,23,24,25,26)
InChIKeyAPADMZJUCPMROS-UHFFFAOYSA-N
XLogP3.50
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.50
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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Related Compounds

2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135445599
2-[2-[(5-fluoro-1-benzofuran-4-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572318
2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135972724
2-[2-(furan-2-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135492117
2-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 136051866
2-[2-[[3-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571119
2-[2-[[3-(furan-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571470
2-[2-[[3-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571501
2-[2-(dibenzofuran-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571521
2-[2-[[3-(5-methylfuran-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571561
2-[2-[[4-(5-methylfuran-2-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571998
ethyl 5-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-1-benzofuran-2-carboxylate
CID 168572048

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzofuran-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-(1-benzofuran-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168572729) is 2-[2-(1-benzofuran-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-(1-benzofuran-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-(1-benzofuran-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(NN=Cc2cccc3occc23)[nH]c1=O.
What is the InChIKey of 2-[2-(1-benzofuran-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is APADMZJUCPMROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O2/c21-11-16-18(13-5-2-1-3-6-13)23-20(24-19(16)26)25-22-12-14-7-4-8-17-15(14)9-10-27-17/h1-10,12H,(H2,23,24,25,26).
What are the key properties of 2-[2-(1-benzofuran-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-(1-benzofuran-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 355.36 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzofuran-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168572729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).