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

C21H21BrN6O2 — CID 135662614

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

7-(5-bromo-2-ethoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135662614) has the molecular formula C21H21BrN6O2 and a molecular weight of 469.34 g/mol. Its IUPAC name is 7-(5-bromo-2-ethoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(5-bromo-2-ethoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135662614
• Molecular Formula: C21H21BrN6O2
• Molecular Weight: 469.34 g/mol
• Exact Mass: 468.09
• IUPAC Name: 7-(5-bromo-2-ethoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1ccc(Br)cc1C1C(C(=O)Nc2cccc(C)c2)=C(C)Nc2nnnn21
• InChI: InChI=1S/C21H21BrN6O2/c1-4-30-17-9-8-14(22)11-16(17)19-18(13(3)23-21-25-26-27-28(19)21)20(29)24-15-7-5-6-12(2)10-15/h5-11,19H,4H2,1-3H3,(H,24,29)(H,23,25,27)
• InChIKey: VJDHZUIJIYLIRE-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.34
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-(5-bromo-2-ethoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (CID 135662614) is 7-(5-bromo-2-ethoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-(5-bromo-2-ethoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccc(Br)cc1C1C(C(=O)Nc2cccc(C)c2)=C(C)Nc2nnnn21.

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

The InChIKey is VJDHZUIJIYLIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN6O2/c1-4-30-17-9-8-14(22)11-16(17)19-18(13(3)23-21-25-26-27-28(19)21)20(29)24-15-7-5-6-12(2)10-15/h5-11,19H,4H2,1-3H3,(H,24,29)(H,23,25,27).

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

7-(5-bromo-2-ethoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 469.34 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5-bromo-2-ethoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135662614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).