7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C29H35BrN6O5 — CID 135661762

About 7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135661762) has the molecular formula C29H35BrN6O5 and a molecular weight of 627.54 g/mol. Its IUPAC name is 7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135661762
• Molecular Formula: C29H35BrN6O5
• Molecular Weight: 627.54 g/mol
• Exact Mass: 626.19
• IUPAC Name: 7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1ccccc1NC(=O)C1=C(C)Nc2ncnn2C1c1cc(Br)c(OCC(=O)N(CC)CC)c(OCC)c1
• InChI: InChI=1S/C29H35BrN6O5/c1-6-35(7-2)24(37)16-41-27-20(30)14-19(15-23(27)40-9-4)26-25(18(5)33-29-31-17-32-36(26)29)28(38)34-21-12-10-11-13-22(21)39-8-3/h10-15,17,26H,6-9,16H2,1-5H3,(H,34,38)(H,31,32,33)
• InChIKey: GLBLBZRZYVJFBF-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 119.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.54
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135661762) is 7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccccc1NC(=O)C1=C(C)Nc2ncnn2C1c1cc(Br)c(OCC(=O)N(CC)CC)c(OCC)c1.

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

The InChIKey is GLBLBZRZYVJFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrN6O5/c1-6-35(7-2)24(37)16-41-27-20(30)14-19(15-23(27)40-9-4)26-25(18(5)33-29-31-17-32-36(26)29)28(38)34-21-12-10-11-13-22(21)39-8-3/h10-15,17,26H,6-9,16H2,1-5H3,(H,34,38)(H,31,32,33).

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

7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 627.54 g/mol, XLogP of 5.01, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135661762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).