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

C29H29BrN6O4 — CID 135662079

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

7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135662079) has the molecular formula C29H29BrN6O4 and a molecular weight of 605.49 g/mol. Its IUPAC name is 7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135662079
• Molecular Formula: C29H29BrN6O4
• Molecular Weight: 605.49 g/mol
• Exact Mass: 604.14
• IUPAC Name: 7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1ccccc1NC(=O)C1=C(C)Nc2nnnn2C1c1ccc(OCc2cccc(Br)c2)c(OCC)c1
• InChI: InChI=1S/C29H29BrN6O4/c1-4-38-23-12-7-6-11-22(23)32-28(37)26-18(3)31-29-33-34-35-36(29)27(26)20-13-14-24(25(16-20)39-5-2)40-17-19-9-8-10-21(30)15-19/h6-16,27H,4-5,17H2,1-3H3,(H,32,37)(H,31,33,35)
• InChIKey: PWRBQGRHUSYNEJ-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 112.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.49
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (CID 135662079) is 7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccccc1NC(=O)C1=C(C)Nc2nnnn2C1c1ccc(OCc2cccc(Br)c2)c(OCC)c1.

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

The InChIKey is PWRBQGRHUSYNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrN6O4/c1-4-38-23-12-7-6-11-22(23)32-28(37)26-18(3)31-29-33-34-35-36(29)27(26)20-13-14-24(25(16-20)39-5-2)40-17-19-9-8-10-21(30)15-19/h6-16,27H,4-5,17H2,1-3H3,(H,32,37)(H,31,33,35).

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

7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 605.49 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135662079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).