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

C23H23N5O5 — CID 137075992

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

methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 137075992) has the molecular formula C23H23N5O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
• PubChem CID: 137075992
• Molecular Formula: C23H23N5O5
• Molecular Weight: 449.47 g/mol
• Exact Mass: 449.17
• IUPAC Name: methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
• SMILES: CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(C(=O)OC)Nc3nnnn32)cc1
• InChI: InChI=1S/C23H23N5O5/c1-5-13-6-8-14(9-7-13)20-18(19(22(30)33-4)24-23-25-26-27-28(20)23)21(29)15-10-11-16(31-2)17(12-15)32-3/h6-12,20H,5H2,1-4H3,(H,24,25,27)/t20-/m1/s1
• InChIKey: VQEIRBAASUYWLF-HXUWFJFHSA-N
• XLogP: 2.58
• TPSA: 117.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.47
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 137075992) is methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

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

The canonical SMILES for methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(C(=O)OC)Nc3nnnn32)cc1.

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

The InChIKey is VQEIRBAASUYWLF-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23N5O5/c1-5-13-6-8-14(9-7-13)20-18(19(22(30)33-4)24-23-25-26-27-28(20)23)21(29)15-10-11-16(31-2)17(12-15)32-3/h6-12,20H,5H2,1-4H3,(H,24,25,27)/t20-/m1/s1.

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

methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 449.47 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-(4-ethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 137075992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).