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

C28H27BrN6O4 — CID 135826234

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

7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135826234) has the molecular formula C28H27BrN6O4 and a molecular weight of 591.47 g/mol. Its IUPAC name is 7-[3-bromo-5-methoxy-4-[(3-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-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135826234
• Molecular Formula: C28H27BrN6O4
• Molecular Weight: 591.47 g/mol
• Exact Mass: 590.13
• IUPAC Name: 7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2C1c1cc(Br)c(OCc2cccc(C)c2)c(OC)c1
• InChI: InChI=1S/C28H27BrN6O4/c1-16-8-7-9-18(12-16)15-39-26-20(29)13-19(14-23(26)38-4)25-24(17(2)30-28-32-33-34-35(25)28)27(36)31-21-10-5-6-11-22(21)37-3/h5-14,25H,15H2,1-4H3,(H,31,36)(H,30,32,34)
• InChIKey: DDNQBYGEGGYUJV-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 112.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.47
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[3-bromo-5-methoxy-4-[(3-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-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (CID 135826234) is 7-[3-bromo-5-methoxy-4-[(3-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-methoxy-4-[(3-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-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2C1c1cc(Br)c(OCc2cccc(C)c2)c(OC)c1.

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

The InChIKey is DDNQBYGEGGYUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN6O4/c1-16-8-7-9-18(12-16)15-39-26-20(29)13-19(14-23(26)38-4)25-24(17(2)30-28-32-33-34-35(25)28)27(36)31-21-10-5-6-11-22(21)37-3/h5-14,25H,15H2,1-4H3,(H,31,36)(H,30,32,34).

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

7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 591.47 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135826234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).