methyl (7S)-7-(furan-2-yl)-6-(4-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

C18H15N5O5 — CID 137075564

About methyl (7S)-7-(furan-2-yl)-6-(4-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

methyl (7S)-7-(furan-2-yl)-6-(4-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 137075564) has the molecular formula C18H15N5O5 and a molecular weight of 381.35 g/mol. Its IUPAC name is methyl (7S)-7-(furan-2-yl)-6-(4-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-7-(furan-2-yl)-6-(4-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
• PubChem CID: 137075564
• Molecular Formula: C18H15N5O5
• Molecular Weight: 381.35 g/mol
• Exact Mass: 381.11
• IUPAC Name: methyl (7S)-7-(furan-2-yl)-6-(4-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@@H](c2ccco2)n2nnnc2N1
• InChI: InChI=1S/C18H15N5O5/c1-26-11-7-5-10(6-8-11)16(24)13-14(17(25)27-2)19-18-20-21-22-23(18)15(13)12-4-3-9-28-12/h3-9,15H,1-2H3,(H,19,20,22)/t15-/m1/s1
• InChIKey: APHGXENCONVJMM-OAHLLOKOSA-N
• XLogP: 1.60
• TPSA: 121.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.35
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-7-(furan-2-yl)-6-(4-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?

The IUPAC name of methyl (7S)-7-(furan-2-yl)-6-(4-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 137075564) is methyl (7S)-7-(furan-2-yl)-6-(4-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

What is the SMILES notation for methyl (7S)-7-(furan-2-yl)-6-(4-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?

The canonical SMILES for methyl (7S)-7-(furan-2-yl)-6-(4-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)C1=C(C(=O)c2ccc(OC)cc2)[C@@H](c2ccco2)n2nnnc2N1.

What is the InChIKey of methyl (7S)-7-(furan-2-yl)-6-(4-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?

The InChIKey is APHGXENCONVJMM-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H15N5O5/c1-26-11-7-5-10(6-8-11)16(24)13-14(17(25)27-2)19-18-20-21-22-23(18)15(13)12-4-3-9-28-12/h3-9,15H,1-2H3,(H,19,20,22)/t15-/m1/s1.

What are the key properties of methyl (7S)-7-(furan-2-yl)-6-(4-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?

methyl (7S)-7-(furan-2-yl)-6-(4-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 381.35 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-7-(furan-2-yl)-6-(4-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 137075564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).