[2-(4-bromo-3-methylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C18H18BrN5O3 — CID 55737577

About [2-(4-bromo-3-methylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 55737577) has the molecular formula C18H18BrN5O3 and a molecular weight of 432.28 g/mol. Its IUPAC name is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: [2-(4-bromo-3-methylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 55737577
• Molecular Formula: C18H18BrN5O3
• Molecular Weight: 432.28 g/mol
• Exact Mass: 431.06
• IUPAC Name: [2-(4-bromo-3-methylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: Cc1cc(NC(=O)COC(=O)c2cnc3ncnn3c2C(C)C)ccc1Br
• InChI: InChI=1S/C18H18BrN5O3/c1-10(2)16-13(7-20-18-21-9-22-24(16)18)17(26)27-8-15(25)23-12-4-5-14(19)11(3)6-12/h4-7,9-10H,8H2,1-3H3,(H,23,25)
• InChIKey: PGVZUNJVWLIKQX-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 98.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.28
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 55737577) is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is Cc1cc(NC(=O)COC(=O)c2cnc3ncnn3c2C(C)C)ccc1Br.

What is the InChIKey of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is PGVZUNJVWLIKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O3/c1-10(2)16-13(7-20-18-21-9-22-24(16)18)17(26)27-8-15(25)23-12-4-5-14(19)11(3)6-12/h4-7,9-10H,8H2,1-3H3,(H,23,25).

What are the key properties of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 432.28 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 55737577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).