2-methylpropyl (7R)-7-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C18H21BrN4O4 — CID 1194229

About 2-methylpropyl (7R)-7-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

2-methylpropyl (7R)-7-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 1194229) has the molecular formula C18H21BrN4O4 and a molecular weight of 437.29 g/mol. Its IUPAC name is 2-methylpropyl (7R)-7-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (7R)-7-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 1194229
• Molecular Formula: C18H21BrN4O4
• Molecular Weight: 437.29 g/mol
• Exact Mass: 436.07
• IUPAC Name: 2-methylpropyl (7R)-7-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)Nc3ncnn32)cc(Br)c1O
• InChI: InChI=1S/C18H21BrN4O4/c1-9(2)7-27-17(25)14-10(3)22-18-20-8-21-23(18)15(14)11-5-12(19)16(24)13(6-11)26-4/h5-6,8-9,15,24H,7H2,1-4H3,(H,20,21,22)/t15-/m1/s1
• InChIKey: PDWFTXPUUKSIBM-OAHLLOKOSA-N
• XLogP: 3.24
• TPSA: 98.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.29
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (7R)-7-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methylpropyl (7R)-7-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 1194229) is 2-methylpropyl (7R)-7-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methylpropyl (7R)-7-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methylpropyl (7R)-7-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)Nc3ncnn32)cc(Br)c1O.

What is the InChIKey of 2-methylpropyl (7R)-7-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is PDWFTXPUUKSIBM-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21BrN4O4/c1-9(2)7-27-17(25)14-10(3)22-18-20-8-21-23(18)15(14)11-5-12(19)16(24)13(6-11)26-4/h5-6,8-9,15,24H,7H2,1-4H3,(H,20,21,22)/t15-/m1/s1.

What are the key properties of 2-methylpropyl (7R)-7-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

2-methylpropyl (7R)-7-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 437.29 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (7R)-7-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1194229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).