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

C26H23BrN6O2 — CID 135805340

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

7-(5-bromo-2-phenylmethoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135805340) has the molecular formula C26H23BrN6O2 and a molecular weight of 531.41 g/mol. Its IUPAC name is 7-(5-bromo-2-phenylmethoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(5-bromo-2-phenylmethoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135805340
• Molecular Formula: C26H23BrN6O2
• Molecular Weight: 531.41 g/mol
• Exact Mass: 530.11
• IUPAC Name: 7-(5-bromo-2-phenylmethoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(C)cc2)C(c2cc(Br)ccc2OCc2ccccc2)n2nnnc2N1
• InChI: InChI=1S/C26H23BrN6O2/c1-16-8-11-20(12-9-16)29-25(34)23-17(2)28-26-30-31-32-33(26)24(23)21-14-19(27)10-13-22(21)35-15-18-6-4-3-5-7-18/h3-14,24H,15H2,1-2H3,(H,29,34)(H,28,30,32)
• InChIKey: KYZWODYKICQYAA-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.41
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-(5-bromo-2-phenylmethoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (CID 135805340) is 7-(5-bromo-2-phenylmethoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-(5-bromo-2-phenylmethoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(C)cc2)C(c2cc(Br)ccc2OCc2ccccc2)n2nnnc2N1.

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

The InChIKey is KYZWODYKICQYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN6O2/c1-16-8-11-20(12-9-16)29-25(34)23-17(2)28-26-30-31-32-33(26)24(23)21-14-19(27)10-13-22(21)35-15-18-6-4-3-5-7-18/h3-14,24H,15H2,1-2H3,(H,29,34)(H,28,30,32).

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

7-(5-bromo-2-phenylmethoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 531.41 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5-bromo-2-phenylmethoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135805340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).