butyl (7R)-7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C26H29BrN4O4 — CID 136800252

About butyl (7R)-7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

butyl (7R)-7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136800252) has the molecular formula C26H29BrN4O4 and a molecular weight of 541.45 g/mol. Its IUPAC name is butyl (7R)-7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: butyl (7R)-7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 136800252
• Molecular Formula: C26H29BrN4O4
• Molecular Weight: 541.45 g/mol
• Exact Mass: 540.14
• IUPAC Name: butyl (7R)-7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCCOC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cc(Br)c(OCc2cccc(C)c2)c(OC)c1
• InChI: InChI=1S/C26H29BrN4O4/c1-5-6-10-34-25(32)22-17(3)30-26-28-15-29-31(26)23(22)19-12-20(27)24(21(13-19)33-4)35-14-18-9-7-8-16(2)11-18/h7-9,11-13,15,23H,5-6,10,14H2,1-4H3,(H,28,29,30)/t23-/m1/s1
• InChIKey: SMDDXLLDXYNVEM-HSZRJFAPSA-N
• XLogP: 5.57
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.45
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of butyl (7R)-7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 136800252) is butyl (7R)-7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for butyl (7R)-7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCOC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cc(Br)c(OCc2cccc(C)c2)c(OC)c1.

What is the InChIKey of butyl (7R)-7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is SMDDXLLDXYNVEM-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H29BrN4O4/c1-5-6-10-34-25(32)22-17(3)30-26-28-15-29-31(26)23(22)19-12-20(27)24(21(13-19)33-4)35-14-18-9-7-8-16(2)11-18/h7-9,11-13,15,23H,5-6,10,14H2,1-4H3,(H,28,29,30)/t23-/m1/s1.

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

butyl (7R)-7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 541.45 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (7R)-7-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136800252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).