[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate

C29H19N5O3 — CID 168572861

About [4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate

[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate (PubChem CID 168572861) has the molecular formula C29H19N5O3 and a molecular weight of 485.50 g/mol. Its IUPAC name is [4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
• PubChem CID: 168572861
• Molecular Formula: C29H19N5O3
• Molecular Weight: 485.50 g/mol
• Exact Mass: 485.15
• IUPAC Name: [4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
• SMILES: N#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(OC(=O)c3cccc4ccccc34)cc2)[nH]c1=O
• InChI: InChI=1S/C29H19N5O3/c30-17-25-26(21-8-2-1-3-9-21)32-29(33-27(25)35)34-31-18-19-13-15-22(16-14-19)37-28(36)24-12-6-10-20-7-4-5-11-23(20)24/h1-16,18H,(H2,32,33,34,35)
• InChIKey: PZIXLJLZDIRJLS-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 120.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.50
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate?

The IUPAC name of [4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate (CID 168572861) is [4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate.

What is the SMILES notation for [4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate?

The canonical SMILES for [4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate is N#Cc1c(-c2ccccc2)nc(NN=Cc2ccc(OC(=O)c3cccc4ccccc34)cc2)[nH]c1=O.

What is the InChIKey of [4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate?

The InChIKey is PZIXLJLZDIRJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N5O3/c30-17-25-26(21-8-2-1-3-9-21)32-29(33-27(25)35)34-31-18-19-13-15-22(16-14-19)37-28(36)24-12-6-10-20-7-4-5-11-23(20)24/h1-16,18H,(H2,32,33,34,35).

What are the key properties of [4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate?

[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate has a molecular weight of 485.50 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 168572861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).