2-[2-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C28H21N5O3 — CID 168573259

IUPAC2-[2-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc2c(-c3ccccc3)c(C)oc2cc1C=NNc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C28H21N5O3/c1-17-25(18-9-5-3-6-10-18)21-14-23(35-2)20(13-24(21)36-17)16-30-33-28-31-26(19-11-7-4-8-12-19)22(15-29)27(34)32-28/h3-14,16H,1-2H3,(H2,31,32,33,34)
InChIKeyIGLJJEWUXHENQH-UHFFFAOYSA-N
MW475.51 g/mol
LogP5.48
Rot. Bonds6

About 2-[2-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168573259) has the molecular formula C28H21N5O3 and a molecular weight of 475.51 g/mol. Its IUPAC name is 2-[2-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168573259
Molecular FormulaC28H21N5O3
Molecular Weight475.51 g/mol
Exact Mass475.16
IUPAC Name2-[2-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc2c(-c3ccccc3)c(C)oc2cc1C=NNc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C28H21N5O3/c1-17-25(18-9-5-3-6-10-18)21-14-23(35-2)20(13-24(21)36-17)16-30-33-28-31-26(19-11-7-4-8-12-19)22(15-29)27(34)32-28/h3-14,16H,1-2H3,(H2,31,32,33,34)
InChIKeyIGLJJEWUXHENQH-UHFFFAOYSA-N
XLogP5.48
TPSA116.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 55.48
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-[2-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168573259) is 2-[2-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is COc1cc2c(-c3ccccc3)c(C)oc2cc1C=NNc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-[2-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is IGLJJEWUXHENQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O3/c1-17-25(18-9-5-3-6-10-18)21-14-23(35-2)20(13-24(21)36-17)16-30-33-28-31-26(19-11-7-4-8-12-19)22(15-29)27(34)32-28/h3-14,16H,1-2H3,(H2,31,32,33,34).
What are the key properties of 2-[2-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 475.51 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168573259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).