7-[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

C32H35BrN6O3 — CID 135661673

About 7-[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

7-[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135661673) has the molecular formula C32H35BrN6O3 and a molecular weight of 631.58 g/mol. Its IUPAC name is 7-[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135661673
• Molecular Formula: C32H35BrN6O3
• Molecular Weight: 631.58 g/mol
• Exact Mass: 630.20
• IUPAC Name: 7-[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1cc(C2C(C(=O)Nc3cccc(C)c3)=C(C)Nc3nnnn32)cc(Br)c1OCc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C32H35BrN6O3/c1-7-41-26-17-22(16-25(33)29(26)42-18-21-11-13-23(14-12-21)32(4,5)6)28-27(20(3)34-31-36-37-38-39(28)31)30(40)35-24-10-8-9-19(2)15-24/h8-17,28H,7,18H2,1-6H3,(H,35,40)(H,34,36,38)
• InChIKey: RMJZFBBOKVOUSW-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.58
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (CID 135661673) is 7-[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1cc(C2C(C(=O)Nc3cccc(C)c3)=C(C)Nc3nnnn32)cc(Br)c1OCc1ccc(C(C)(C)C)cc1.

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

The InChIKey is RMJZFBBOKVOUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35BrN6O3/c1-7-41-26-17-22(16-25(33)29(26)42-18-21-11-13-23(14-12-21)32(4,5)6)28-27(20(3)34-31-36-37-38-39(28)31)30(40)35-24-10-8-9-19(2)15-24/h8-17,28H,7,18H2,1-6H3,(H,35,40)(H,34,36,38).

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

7-[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 631.58 g/mol, XLogP of 6.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-bromo-4-[(4-tert-butylphenyl)methoxy]-5-ethoxyphenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135661673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).