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

C26H30BrN5O3S — CID 135694096

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

7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135694096) has the molecular formula C26H30BrN5O3S and a molecular weight of 572.53 g/mol. Its IUPAC name is 7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135694096
• Molecular Formula: C26H30BrN5O3S
• Molecular Weight: 572.53 g/mol
• Exact Mass: 571.13
• IUPAC Name: 7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCSc1nc2n(n1)C(c1cc(Br)c(OCc3ccccc3C)c(OC)c1)C(C(N)=O)=C(C)N2
• InChI: InChI=1S/C26H30BrN5O3S/c1-5-6-11-36-26-30-25-29-16(3)21(24(28)33)22(32(25)31-26)18-12-19(27)23(20(13-18)34-4)35-14-17-10-8-7-9-15(17)2/h7-10,12-13,22H,5-6,11,14H2,1-4H3,(H2,28,33)(H,29,30,31)
• InChIKey: VFIHIAXOCYYXRX-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.53
LogP ≤ 5	5.60
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-[(2-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135694096) is 7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-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-[(2-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCSc1nc2n(n1)C(c1cc(Br)c(OCc3ccccc3C)c(OC)c1)C(C(N)=O)=C(C)N2.

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

The InChIKey is VFIHIAXOCYYXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN5O3S/c1-5-6-11-36-26-30-25-29-16(3)21(24(28)33)22(32(25)31-26)18-12-19(27)23(20(13-18)34-4)35-14-17-10-8-7-9-15(17)2/h7-10,12-13,22H,5-6,11,14H2,1-4H3,(H2,28,33)(H,29,30,31).

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

7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 572.53 g/mol, XLogP of 5.60, 10 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-[(2-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135694096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).