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

C33H36BrN5O3S — CID 135661241

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

7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135661241) has the molecular formula C33H36BrN5O3S and a molecular weight of 662.65 g/mol. Its IUPAC name is 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-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-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135661241
• Molecular Formula: C33H36BrN5O3S
• Molecular Weight: 662.65 g/mol
• Exact Mass: 661.17
• IUPAC Name: 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCSc1nc2n(n1)C(c1cc(Br)c(OCc3ccc(C)cc3)c(OC)c1)C(C(=O)Nc1cccc(C)c1)=C(C)N2
• InChI: InChI=1S/C33H36BrN5O3S/c1-6-7-15-43-33-37-32-35-22(4)28(31(40)36-25-10-8-9-21(3)16-25)29(39(32)38-33)24-17-26(34)30(27(18-24)41-5)42-19-23-13-11-20(2)12-14-23/h8-14,16-18,29H,6-7,15,19H2,1-5H3,(H,36,40)(H,35,37,38)
• InChIKey: UJDSUEHIYQWSMF-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.65
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	2
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 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-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-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135661241) is 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-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-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-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-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCSc1nc2n(n1)C(c1cc(Br)c(OCc3ccc(C)cc3)c(OC)c1)C(C(=O)Nc1cccc(C)c1)=C(C)N2.

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

The InChIKey is UJDSUEHIYQWSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36BrN5O3S/c1-6-7-15-43-33-37-32-35-22(4)28(31(40)36-25-10-8-9-21(3)16-25)29(39(32)38-33)24-17-26(34)30(27(18-24)41-5)42-19-23-13-11-20(2)12-14-23/h8-14,16-18,29H,6-7,15,19H2,1-5H3,(H,36,40)(H,35,37,38).

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

7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 662.65 g/mol, XLogP of 8.06, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135661241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).