methyl (7S)-6-(3,4-dimethoxybenzoyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

C21H18N6O7 — CID 137075983

About methyl (7S)-6-(3,4-dimethoxybenzoyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

methyl (7S)-6-(3,4-dimethoxybenzoyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 137075983) has the molecular formula C21H18N6O7 and a molecular weight of 466.41 g/mol. Its IUPAC name is methyl (7S)-6-(3,4-dimethoxybenzoyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-6-(3,4-dimethoxybenzoyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
• PubChem CID: 137075983
• Molecular Formula: C21H18N6O7
• Molecular Weight: 466.41 g/mol
• Exact Mass: 466.12
• IUPAC Name: methyl (7S)-6-(3,4-dimethoxybenzoyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@H](c2cccc([N+](=O)[O-])c2)n2nnnc2N1
• InChI: InChI=1S/C21H18N6O7/c1-32-14-8-7-12(10-15(14)33-2)19(28)16-17(20(29)34-3)22-21-23-24-25-26(21)18(16)11-5-4-6-13(9-11)27(30)31/h4-10,18H,1-3H3,(H,22,23,25)/t18-/m0/s1
• InChIKey: FVXSYWIHLPTQQM-SFHVURJKSA-N
• XLogP: 1.92
• TPSA: 160.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.41
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-6-(3,4-dimethoxybenzoyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?

The IUPAC name of methyl (7S)-6-(3,4-dimethoxybenzoyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 137075983) is methyl (7S)-6-(3,4-dimethoxybenzoyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

What is the SMILES notation for methyl (7S)-6-(3,4-dimethoxybenzoyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?

The canonical SMILES for methyl (7S)-6-(3,4-dimethoxybenzoyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)C1=C(C(=O)c2ccc(OC)c(OC)c2)[C@H](c2cccc([N+](=O)[O-])c2)n2nnnc2N1.

What is the InChIKey of methyl (7S)-6-(3,4-dimethoxybenzoyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?

The InChIKey is FVXSYWIHLPTQQM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18N6O7/c1-32-14-8-7-12(10-15(14)33-2)19(28)16-17(20(29)34-3)22-21-23-24-25-26(21)18(16)11-5-4-6-13(9-11)27(30)31/h4-10,18H,1-3H3,(H,22,23,25)/t18-/m0/s1.

What are the key properties of methyl (7S)-6-(3,4-dimethoxybenzoyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?

methyl (7S)-6-(3,4-dimethoxybenzoyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 466.41 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-6-(3,4-dimethoxybenzoyl)-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 137075983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).