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

C28H33BrN6O4 — CID 135661760

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

7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135661760) has the molecular formula C28H33BrN6O4 and a molecular weight of 597.51 g/mol. Its IUPAC name is 7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-5-methyl-N-(3-methylphenyl)-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]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135661760
• Molecular Formula: C28H33BrN6O4
• Molecular Weight: 597.51 g/mol
• Exact Mass: 596.17
• IUPAC Name: 7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1cc(C2C(C(=O)Nc3cccc(C)c3)=C(C)Nc3ncnn32)cc(Br)c1OCC(=O)N(CC)CC
• InChI: InChI=1S/C28H33BrN6O4/c1-6-34(7-2)23(36)15-39-26-21(29)13-19(14-22(26)38-8-3)25-24(18(5)32-28-30-16-31-35(25)28)27(37)33-20-11-9-10-17(4)12-20/h9-14,16,25H,6-8,15H2,1-5H3,(H,33,37)(H,30,31,32)
• InChIKey: WKDWYSYXMADUSG-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.51
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-5-methyl-N-(3-methylphenyl)-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]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135661760) is 7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-5-methyl-N-(3-methylphenyl)-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]-5-methyl-N-(3-methylphenyl)-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]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1cc(C2C(C(=O)Nc3cccc(C)c3)=C(C)Nc3ncnn32)cc(Br)c1OCC(=O)N(CC)CC.

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

The InChIKey is WKDWYSYXMADUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrN6O4/c1-6-34(7-2)23(36)15-39-26-21(29)13-19(14-22(26)38-8-3)25-24(18(5)32-28-30-16-31-35(25)28)27(37)33-20-11-9-10-17(4)12-20/h9-14,16,25H,6-8,15H2,1-5H3,(H,33,37)(H,30,31,32).

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

7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 597.51 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-bromo-4-[2-(diethylamino)-2-oxoethoxy]-5-ethoxyphenyl]-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135661760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).