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

C21H15N5O3 — CID 168573406

IUPAC2-[2-[[2-(hydroxymethyl)-1-benzofuran-5-yl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccc3oc(CO)cc3c2)[nH]c1=O
InChIInChI=1S/C21H15N5O3/c22-10-17-19(14-4-2-1-3-5-14)24-21(25-20(17)28)26-23-11-13-6-7-18-15(8-13)9-16(12-27)29-18/h1-9,11,27H,12H2,(H2,24,25,26,28)
InChIKeyJZZVKEYJWDYWJT-UHFFFAOYSA-N
MW385.38 g/mol
LogP2.99
Rot. Bonds5

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

2-[2-[[2-(hydroxymethyl)-1-benzofuran-5-yl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168573406) has the molecular formula C21H15N5O3 and a molecular weight of 385.38 g/mol. Its IUPAC name is 2-[2-[[2-(hydroxymethyl)-1-benzofuran-5-yl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[[2-(hydroxymethyl)-1-benzofuran-5-yl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168573406
Molecular FormulaC21H15N5O3
Molecular Weight385.38 g/mol
Exact Mass385.12
IUPAC Name2-[2-[[2-(hydroxymethyl)-1-benzofuran-5-yl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccc3oc(CO)cc3c2)[nH]c1=O
InChIInChI=1S/C21H15N5O3/c22-10-17-19(14-4-2-1-3-5-14)24-21(25-20(17)28)26-23-11-13-6-7-18-15(8-13)9-16(12-27)29-18/h1-9,11,27H,12H2,(H2,24,25,26,28)
InChIKeyJZZVKEYJWDYWJT-UHFFFAOYSA-N
XLogP2.99
TPSA127.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 52.99
H-Bond Donors ≤ 53
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'}

Analyze 2-[2-[[2-(hydroxymethyl)-1-benzofuran-5-yl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(hydroxymethyl)-1-benzofuran-5-yl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[[2-(hydroxymethyl)-1-benzofuran-5-yl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168573406) is 2-[2-[[2-(hydroxymethyl)-1-benzofuran-5-yl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[[2-(hydroxymethyl)-1-benzofuran-5-yl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[[2-(hydroxymethyl)-1-benzofuran-5-yl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(NN=Cc2ccc3oc(CO)cc3c2)[nH]c1=O.
What is the InChIKey of 2-[2-[[2-(hydroxymethyl)-1-benzofuran-5-yl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is JZZVKEYJWDYWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O3/c22-10-17-19(14-4-2-1-3-5-14)24-21(25-20(17)28)26-23-11-13-6-7-18-15(8-13)9-16(12-27)29-18/h1-9,11,27H,12H2,(H2,24,25,26,28).
What are the key properties of 2-[2-[[2-(hydroxymethyl)-1-benzofuran-5-yl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[[2-(hydroxymethyl)-1-benzofuran-5-yl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 385.38 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(hydroxymethyl)-1-benzofuran-5-yl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168573406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).