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

C34H38BrN5O3S — CID 135662083

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

7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135662083) has the molecular formula C34H38BrN5O3S and a molecular weight of 676.68 g/mol. Its IUPAC name is 7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-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-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135662083
• Molecular Formula: C34H38BrN5O3S
• Molecular Weight: 676.68 g/mol
• Exact Mass: 675.19
• IUPAC Name: 7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-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(c1ccc(OCc3cccc(Br)c3)c(OCC)c1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2
• InChI: InChI=1S/C34H38BrN5O3S/c1-6-8-17-44-34-38-33-36-23(5)30(32(41)37-27-14-9-11-21(3)22(27)4)31(40(33)39-34)25-15-16-28(29(19-25)42-7-2)43-20-24-12-10-13-26(35)18-24/h9-16,18-19,31H,6-8,17,20H2,1-5H3,(H,37,41)(H,36,38,39)
• InChIKey: QPCMIJYFYZONSM-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.68
LogP ≤ 5	8.45
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-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-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-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135662083) is 7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-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-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-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-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-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(c1ccc(OCc3cccc(Br)c3)c(OCC)c1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2.

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

The InChIKey is QPCMIJYFYZONSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38BrN5O3S/c1-6-8-17-44-34-38-33-36-23(5)30(32(41)37-27-14-9-11-21(3)22(27)4)31(40(33)39-34)25-15-16-28(29(19-25)42-7-2)43-20-24-12-10-13-26(35)18-24/h9-16,18-19,31H,6-8,17,20H2,1-5H3,(H,37,41)(H,36,38,39).

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

7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-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 676.68 g/mol, XLogP of 8.45, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]-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 135662083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).