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

C37H45N5O4S — CID 135662101

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

2-butylsulfanyl-N-(2-ethoxyphenyl)-7-[3-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135662101) has the molecular formula C37H45N5O4S and a molecular weight of 655.87 g/mol. Its IUPAC name is 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-[3-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-[3-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135662101
• Molecular Formula: C37H45N5O4S
• Molecular Weight: 655.87 g/mol
• Exact Mass: 655.32
• IUPAC Name: 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-[3-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCSc1nc2n(n1)C(c1ccc(OCc3cc(C)c(C)cc3C)c(OCC)c1)C(C(=O)Nc1ccccc1OCC)=C(C)N2
• InChI: InChI=1S/C37H45N5O4S/c1-8-11-18-47-37-40-36-38-26(7)33(35(43)39-29-14-12-13-15-30(29)44-9-2)34(42(36)41-37)27-16-17-31(32(21-27)45-10-3)46-22-28-20-24(5)23(4)19-25(28)6/h12-17,19-21,34H,8-11,18,22H2,1-7H3,(H,39,43)(H,38,40,41)
• InChIKey: URDRWQKXGRKKTI-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.87
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-[3-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135662101) is 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-[3-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-[3-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCSc1nc2n(n1)C(c1ccc(OCc3cc(C)c(C)cc3C)c(OCC)c1)C(C(=O)Nc1ccccc1OCC)=C(C)N2.

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

The InChIKey is URDRWQKXGRKKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O4S/c1-8-11-18-47-37-40-36-38-26(7)33(35(43)39-29-14-12-13-15-30(29)44-9-2)34(42(36)41-37)27-16-17-31(32(21-27)45-10-3)46-22-28-20-24(5)23(4)19-25(28)6/h12-17,19-21,34H,8-11,18,22H2,1-7H3,(H,39,43)(H,38,40,41).

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

2-butylsulfanyl-N-(2-ethoxyphenyl)-7-[3-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 655.87 g/mol, XLogP of 8.40, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butylsulfanyl-N-(2-ethoxyphenyl)-7-[3-ethoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135662101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).