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

C16H11N5O2 — CID 135445599

IUPAC2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(N/N=C/c2ccco2)[nH]c1=O
InChIInChI=1S/C16H11N5O2/c17-9-13-14(11-5-2-1-3-6-11)19-16(20-15(13)22)21-18-10-12-7-4-8-23-12/h1-8,10H,(H2,19,20,21,22)/b18-10+
InChIKeySUPAWAQCFHJVAP-VCHYOVAHSA-N
MW305.30 g/mol
LogP2.35
Rot. Bonds4

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

2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 135445599) has the molecular formula C16H11N5O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID135445599
Molecular FormulaC16H11N5O2
Molecular Weight305.30 g/mol
Exact Mass305.09
IUPAC Name2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(N/N=C/c2ccco2)[nH]c1=O
InChIInChI=1S/C16H11N5O2/c17-9-13-14(11-5-2-1-3-6-11)19-16(20-15(13)22)21-18-10-12-7-4-8-23-12/h1-8,10H,(H2,19,20,21,22)/b18-10+
InChIKeySUPAWAQCFHJVAP-VCHYOVAHSA-N
XLogP2.35
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.35
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

6-Benzyl-3-[(2E)-2-[(5-methylfuran-2-YL)methylidene]hydrazin-1-YL]-2,5-dihydro-1,2,4-triazin-5-one
CID 135439788
4-[(E)-furan-2-ylmethylideneamino]-3-phenyl-1H-1,2,4-triazol-5-one
CID 9556343
(4Z)-2-[(2E)-2-benzylidenehydrazinyl]-4-(furan-2-ylmethylidene)-1H-imidazol-5-one
CID 135450762
2-[2-[(3-fluoro-4-propoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571306
2-[2-[(4-butoxy-3-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571309
2-[2-[(4-ethoxy-3-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571314
2-[2-[[4-(3-fluoropropoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571585
6-oxo-4-phenyl-2-[2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylidene]hydrazinyl]-1H-pyrimidine-5-carbonitrile
CID 168571708
2-[2-[(5-fluoro-1-benzofuran-4-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572318
2-[2-[[3-(2,2-difluoroethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572418
2-[2-[[2-(2,2-difluoroethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572420
2-[2-[[4-(2,2-difluoroethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572422

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 135445599) is 2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(N/N=C/c2ccco2)[nH]c1=O.
What is the InChIKey of 2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is SUPAWAQCFHJVAP-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H11N5O2/c17-9-13-14(11-5-2-1-3-6-11)19-16(20-15(13)22)21-18-10-12-7-4-8-23-12/h1-8,10H,(H2,19,20,21,22)/b18-10+.
What are the key properties of 2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 305.30 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135445599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).