7-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

C29H29BrN6O4 — CID 135826354

About 7-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

7-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135826354) has the molecular formula C29H29BrN6O4 and a molecular weight of 605.49 g/mol. Its IUPAC name is 7-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135826354
• Molecular Formula: C29H29BrN6O4
• Molecular Weight: 605.49 g/mol
• Exact Mass: 604.14
• IUPAC Name: 7-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1cc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nnnn32)cc(Br)c1OCc1ccc(C)cc1
• InChI: InChI=1S/C29H29BrN6O4/c1-5-39-24-15-20(14-21(30)27(24)40-16-19-12-10-17(2)11-13-19)26-25(18(3)31-29-33-34-35-36(26)29)28(37)32-22-8-6-7-9-23(22)38-4/h6-15,26H,5,16H2,1-4H3,(H,32,37)(H,31,33,35)
• InChIKey: AOPPCPAZRZANHR-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 112.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.49
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (CID 135826354) is 7-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1cc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nnnn32)cc(Br)c1OCc1ccc(C)cc1.

What is the InChIKey of 7-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is AOPPCPAZRZANHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrN6O4/c1-5-39-24-15-20(14-21(30)27(24)40-16-19-12-10-17(2)11-13-19)26-25(18(3)31-29-33-34-35-36(26)29)28(37)32-22-8-6-7-9-23(22)38-4/h6-15,26H,5,16H2,1-4H3,(H,32,37)(H,31,33,35).

What are the key properties of 7-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?

7-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 605.49 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135826354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).