N-[(E)-[4-oxo-2-(1-phenyltetrazol-5-yl)sulfanylpyrido[1,2-a]pyrimidin-3-yl]methylideneamino]pyridine-4-carboxamide

C22H15N9O2S — CID 6899307

About N-[(E)-[4-oxo-2-(1-phenyltetrazol-5-yl)sulfanylpyrido[1,2-a]pyrimidin-3-yl]methylideneamino]pyridine-4-carboxamide

N-[(E)-[4-oxo-2-(1-phenyltetrazol-5-yl)sulfanylpyrido[1,2-a]pyrimidin-3-yl]methylideneamino]pyridine-4-carboxamide (PubChem CID 6899307) has the molecular formula C22H15N9O2S and a molecular weight of 469.49 g/mol. Its IUPAC name is N-[(E)-[4-oxo-2-(1-phenyltetrazol-5-yl)sulfanylpyrido[1,2-a]pyrimidin-3-yl]methylideneamino]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[4-oxo-2-(1-phenyltetrazol-5-yl)sulfanylpyrido[1,2-a]pyrimidin-3-yl]methylideneamino]pyridine-4-carboxamide
• PubChem CID: 6899307
• Molecular Formula: C22H15N9O2S
• Molecular Weight: 469.49 g/mol
• Exact Mass: 469.11
• IUPAC Name: N-[(E)-[4-oxo-2-(1-phenyltetrazol-5-yl)sulfanylpyrido[1,2-a]pyrimidin-3-yl]methylideneamino]pyridine-4-carboxamide
• SMILES: O=C(N/N=C/c1c(Sc2nnnn2-c2ccccc2)nc2ccccn2c1=O)c1ccncc1
• InChI: InChI=1S/C22H15N9O2S/c32-19(15-9-11-23-12-10-15)26-24-14-17-20(25-18-8-4-5-13-30(18)21(17)33)34-22-27-28-29-31(22)16-6-2-1-3-7-16/h1-14H,(H,26,32)/b24-14+
• InChIKey: ZWPFJIAQZRQCHR-ZVHZXABRSA-N
• XLogP: 1.98
• TPSA: 132.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.49
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-oxo-2-(1-phenyltetrazol-5-yl)sulfanylpyrido[1,2-a]pyrimidin-3-yl]methylideneamino]pyridine-4-carboxamide?

The IUPAC name of N-[(E)-[4-oxo-2-(1-phenyltetrazol-5-yl)sulfanylpyrido[1,2-a]pyrimidin-3-yl]methylideneamino]pyridine-4-carboxamide (CID 6899307) is N-[(E)-[4-oxo-2-(1-phenyltetrazol-5-yl)sulfanylpyrido[1,2-a]pyrimidin-3-yl]methylideneamino]pyridine-4-carboxamide.

What is the SMILES notation for N-[(E)-[4-oxo-2-(1-phenyltetrazol-5-yl)sulfanylpyrido[1,2-a]pyrimidin-3-yl]methylideneamino]pyridine-4-carboxamide?

The canonical SMILES for N-[(E)-[4-oxo-2-(1-phenyltetrazol-5-yl)sulfanylpyrido[1,2-a]pyrimidin-3-yl]methylideneamino]pyridine-4-carboxamide is O=C(N/N=C/c1c(Sc2nnnn2-c2ccccc2)nc2ccccn2c1=O)c1ccncc1.

What is the InChIKey of N-[(E)-[4-oxo-2-(1-phenyltetrazol-5-yl)sulfanylpyrido[1,2-a]pyrimidin-3-yl]methylideneamino]pyridine-4-carboxamide?

The InChIKey is ZWPFJIAQZRQCHR-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H15N9O2S/c32-19(15-9-11-23-12-10-15)26-24-14-17-20(25-18-8-4-5-13-30(18)21(17)33)34-22-27-28-29-31(22)16-6-2-1-3-7-16/h1-14H,(H,26,32)/b24-14+.

What are the key properties of N-[(E)-[4-oxo-2-(1-phenyltetrazol-5-yl)sulfanylpyrido[1,2-a]pyrimidin-3-yl]methylideneamino]pyridine-4-carboxamide?

N-[(E)-[4-oxo-2-(1-phenyltetrazol-5-yl)sulfanylpyrido[1,2-a]pyrimidin-3-yl]methylideneamino]pyridine-4-carboxamide has a molecular weight of 469.49 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-oxo-2-(1-phenyltetrazol-5-yl)sulfanylpyrido[1,2-a]pyrimidin-3-yl]methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 6899307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).