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

C38H47N5O4S — CID 135662056

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

7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135662056) has the molecular formula C38H47N5O4S and a molecular weight of 669.89 g/mol. Its IUPAC name is 7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135662056
• Molecular Formula: C38H47N5O4S
• Molecular Weight: 669.89 g/mol
• Exact Mass: 669.33
• IUPAC Name: 7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCSc1nc2n(n1)C(c1ccc(OCc3ccc(C(C)(C)C)cc3)c(OCC)c1)C(C(=O)Nc1ccccc1OCC)=C(C)N2
• InChI: InChI=1S/C38H47N5O4S/c1-8-11-22-48-37-41-36-39-25(4)33(35(44)40-29-14-12-13-15-30(29)45-9-2)34(43(36)42-37)27-18-21-31(32(23-27)46-10-3)47-24-26-16-19-28(20-17-26)38(5,6)7/h12-21,23,34H,8-11,22,24H2,1-7H3,(H,40,44)(H,39,41,42)
• InChIKey: DGWBYPAIXHPPBS-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.89
LogP ≤ 5	8.77
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 7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135662056) is 7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCSc1nc2n(n1)C(c1ccc(OCc3ccc(C(C)(C)C)cc3)c(OCC)c1)C(C(=O)Nc1ccccc1OCC)=C(C)N2.

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

The InChIKey is DGWBYPAIXHPPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N5O4S/c1-8-11-22-48-37-41-36-39-25(4)33(35(44)40-29-14-12-13-15-30(29)45-9-2)34(43(36)42-37)27-18-21-31(32(23-27)46-10-3)47-24-26-16-19-28(20-17-26)38(5,6)7/h12-21,23,34H,8-11,22,24H2,1-7H3,(H,40,44)(H,39,41,42).

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

7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 669.89 g/mol, XLogP of 8.77, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-2-butylsulfanyl-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135662056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).