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 |
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| PubChem CID | 6899307 |
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| Molecular Formula | C22H15N9O2S |
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| Molecular Weight | 469.49 g/mol |
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| Exact Mass | 469.11 |
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| IUPAC Name | N-[(E)-[4-oxo-2-(1-phenyltetrazol-5-yl)sulfanylpyrido[1,2-a]pyrimidin-3-yl]methylideneamino]pyridine-4-carboxamide |
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| SMILES | O=C(N/N=C/c1c(Sc2nnnn2-c2ccccc2)nc2ccccn2c1=O)c1ccncc1 |
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| 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+ |
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| InChIKey | ZWPFJIAQZRQCHR-ZVHZXABRSA-N |
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| XLogP | 1.98 |
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| TPSA | 132.32 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| 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'} |
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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).