2-butylsulfanyl-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C29H34N6O4S — CID 135694983

About 2-butylsulfanyl-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-butylsulfanyl-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135694983) has the molecular formula C29H34N6O4S and a molecular weight of 562.70 g/mol. Its IUPAC name is 2-butylsulfanyl-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-butylsulfanyl-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135694983
• Molecular Formula: C29H34N6O4S
• Molecular Weight: 562.70 g/mol
• Exact Mass: 562.24
• IUPAC Name: 2-butylsulfanyl-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCSc1nc2n(n1)C(c1ccc(OCC(=O)N3CCOCC3)cc1)C(C(=O)Nc1ccccc1)=C(C)N2
• InChI: InChI=1S/C29H34N6O4S/c1-3-4-18-40-29-32-28-30-20(2)25(27(37)31-22-8-6-5-7-9-22)26(35(28)33-29)21-10-12-23(13-11-21)39-19-24(36)34-14-16-38-17-15-34/h5-13,26H,3-4,14-19H2,1-2H3,(H,31,37)(H,30,32,33)
• InChIKey: QNVDLKRPFSGICK-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.70
LogP ≤ 5	4.34
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-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-butylsulfanyl-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135694983) is 2-butylsulfanyl-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-butylsulfanyl-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-butylsulfanyl-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCSc1nc2n(n1)C(c1ccc(OCC(=O)N3CCOCC3)cc1)C(C(=O)Nc1ccccc1)=C(C)N2.

What is the InChIKey of 2-butylsulfanyl-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is QNVDLKRPFSGICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O4S/c1-3-4-18-40-29-32-28-30-20(2)25(27(37)31-22-8-6-5-7-9-22)26(35(28)33-29)21-10-12-23(13-11-21)39-19-24(36)34-14-16-38-17-15-34/h5-13,26H,3-4,14-19H2,1-2H3,(H,31,37)(H,30,32,33).

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

2-butylsulfanyl-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 562.70 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butylsulfanyl-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135694983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).