7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C33H36BrN5O2S — CID 135662723

About 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135662723) has the molecular formula C33H36BrN5O2S and a molecular weight of 646.66 g/mol. Its IUPAC name is 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135662723
• Molecular Formula: C33H36BrN5O2S
• Molecular Weight: 646.66 g/mol
• Exact Mass: 645.18
• IUPAC Name: 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCSc1nc2n(n1)C(c1cc(Br)ccc1OCc1ccc(C)cc1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2
• InChI: InChI=1S/C33H36BrN5O2S/c1-6-7-17-42-33-37-32-35-23(5)29(31(40)36-27-10-8-9-21(3)22(27)4)30(39(32)38-33)26-18-25(34)15-16-28(26)41-19-24-13-11-20(2)12-14-24/h8-16,18,30H,6-7,17,19H2,1-5H3,(H,36,40)(H,35,37,38)
• InChIKey: LYRFHHBSTNXTHC-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.66
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135662723) is 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCSc1nc2n(n1)C(c1cc(Br)ccc1OCc1ccc(C)cc1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2.

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

The InChIKey is LYRFHHBSTNXTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36BrN5O2S/c1-6-7-17-42-33-37-32-35-23(5)29(31(40)36-27-10-8-9-21(3)22(27)4)30(39(32)38-33)26-18-25(34)15-16-28(26)41-19-24-13-11-20(2)12-14-24/h8-16,18,30H,6-7,17,19H2,1-5H3,(H,36,40)(H,35,37,38).

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

7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 646.66 g/mol, XLogP of 8.36, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135662723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).