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

C17H13N5O3 — CID 135972724

IUPAC2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(N/N=C/c3ccco3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C17H13N5O3/c1-24-12-6-4-11(5-7-12)15-14(9-18)16(23)21-17(20-15)22-19-10-13-3-2-8-25-13/h2-8,10H,1H3,(H2,20,21,22,23)/b19-10+
InChIKeyAXXBCXCGRXZQPU-VXLYETTFSA-N
MW335.32 g/mol
LogP2.36
Rot. Bonds5

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

2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135972724) has the molecular formula C17H13N5O3 and a molecular weight of 335.32 g/mol. Its IUPAC name is 2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135972724
Molecular FormulaC17H13N5O3
Molecular Weight335.32 g/mol
Exact Mass335.10
IUPAC Name2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(N/N=C/c3ccco3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C17H13N5O3/c1-24-12-6-4-11(5-7-12)15-14(9-18)16(23)21-17(20-15)22-19-10-13-3-2-8-25-13/h2-8,10H,1H3,(H2,20,21,22,23)/b19-10+
InChIKeyAXXBCXCGRXZQPU-VXLYETTFSA-N
XLogP2.36
TPSA116.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 52.36
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135972724) is 2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is COc1ccc(-c2nc(N/N=C/c3ccco3)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is AXXBCXCGRXZQPU-VXLYETTFSA-N. The full InChI is InChI=1S/C17H13N5O3/c1-24-12-6-4-11(5-7-12)15-14(9-18)16(23)21-17(20-15)22-19-10-13-3-2-8-25-13/h2-8,10H,1H3,(H2,20,21,22,23)/b19-10+.
What are the key properties of 2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 335.32 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135972724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).