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

C28H26BrFN6O4 — CID 135826347

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

7-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135826347) has the molecular formula C28H26BrFN6O4 and a molecular weight of 609.46 g/mol. Its IUPAC name is 7-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)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-[(2-fluorophenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135826347
• Molecular Formula: C28H26BrFN6O4
• Molecular Weight: 609.46 g/mol
• Exact Mass: 608.12
• IUPAC Name: 7-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)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)c1OCc1ccccc1F
• InChI: InChI=1S/C28H26BrFN6O4/c1-4-39-23-14-18(13-19(29)26(23)40-15-17-9-5-6-10-20(17)30)25-24(16(2)31-28-33-34-35-36(25)28)27(37)32-21-11-7-8-12-22(21)38-3/h5-14,25H,4,15H2,1-3H3,(H,32,37)(H,31,33,35)
• InChIKey: BJPWZYMXRMVCDP-UHFFFAOYSA-N
• XLogP: 5.49
• 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	609.46
LogP ≤ 5	5.49
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-[(2-fluorophenyl)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-[(2-fluorophenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (CID 135826347) is 7-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)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-[(2-fluorophenyl)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-[(2-fluorophenyl)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)c1OCc1ccccc1F.

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

The InChIKey is BJPWZYMXRMVCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrFN6O4/c1-4-39-23-14-18(13-19(29)26(23)40-15-17-9-5-6-10-20(17)30)25-24(16(2)31-28-33-34-35-36(25)28)27(37)32-21-11-7-8-12-22(21)38-3/h5-14,25H,4,15H2,1-3H3,(H,32,37)(H,31,33,35).

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

7-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 609.46 g/mol, XLogP of 5.49, 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-[(2-fluorophenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135826347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).