2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

C20H17N5O2 — CID 135535697

IUPAC2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(C=NNc2nc(-c3ccc(C)cc3)c(C#N)c(=O)[nH]2)cc1
InChIInChI=1S/C20H17N5O2/c1-13-3-7-15(8-4-13)18-17(11-21)19(26)24-20(23-18)25-22-12-14-5-9-16(27-2)10-6-14/h3-10,12H,1-2H3,(H2,23,24,25,26)
InChIKeyWYEYCEXJDGVOAP-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.07
Rot. Bonds5

About 2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135535697) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135535697
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Name2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(C=NNc2nc(-c3ccc(C)cc3)c(C#N)c(=O)[nH]2)cc1
InChIInChI=1S/C20H17N5O2/c1-13-3-7-15(8-4-13)18-17(11-21)19(26)24-20(23-18)25-22-12-14-5-9-16(27-2)10-6-14/h3-10,12H,1-2H3,(H2,23,24,25,26)
InChIKeyWYEYCEXJDGVOAP-UHFFFAOYSA-N
XLogP3.07
TPSA103.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.07
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135535697) is 2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is COc1ccc(C=NNc2nc(-c3ccc(C)cc3)c(C#N)c(=O)[nH]2)cc1.
What is the InChIKey of 2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is WYEYCEXJDGVOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-13-3-7-15(8-4-13)18-17(11-21)19(26)24-20(23-18)25-22-12-14-5-9-16(27-2)10-6-14/h3-10,12H,1-2H3,(H2,23,24,25,26).
What are the key properties of 2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 359.39 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135535697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).