N-(2,3-dimethylphenyl)-7-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C32H40N6O5S — CID 135662114

About N-(2,3-dimethylphenyl)-7-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-(2,3-dimethylphenyl)-7-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135662114) has the molecular formula C32H40N6O5S and a molecular weight of 620.78 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-7-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(2,3-dimethylphenyl)-7-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135662114
• Molecular Formula: C32H40N6O5S
• Molecular Weight: 620.78 g/mol
• Exact Mass: 620.28
• IUPAC Name: N-(2,3-dimethylphenyl)-7-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCSc1nc2n(n1)C(c1ccc(OCC(=O)N3CCOCC3)c(OCC)c1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2
• InChI: InChI=1S/C32H40N6O5S/c1-6-17-44-32-35-31-33-22(5)28(30(40)34-24-10-8-9-20(3)21(24)4)29(38(31)36-32)23-11-12-25(26(18-23)42-7-2)43-19-27(39)37-13-15-41-16-14-37/h8-12,18,29H,6-7,13-17,19H2,1-5H3,(H,34,40)(H,33,35,36)
• InChIKey: UYURRYNLAWAOGF-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 119.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.78
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-7-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of N-(2,3-dimethylphenyl)-7-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135662114) is N-(2,3-dimethylphenyl)-7-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for N-(2,3-dimethylphenyl)-7-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for N-(2,3-dimethylphenyl)-7-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCSc1nc2n(n1)C(c1ccc(OCC(=O)N3CCOCC3)c(OCC)c1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2.

What is the InChIKey of N-(2,3-dimethylphenyl)-7-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is UYURRYNLAWAOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O5S/c1-6-17-44-32-35-31-33-22(5)28(30(40)34-24-10-8-9-20(3)21(24)4)29(38(31)36-32)23-11-12-25(26(18-23)42-7-2)43-19-27(39)37-13-15-41-16-14-37/h8-12,18,29H,6-7,13-17,19H2,1-5H3,(H,34,40)(H,33,35,36).

What are the key properties of N-(2,3-dimethylphenyl)-7-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

N-(2,3-dimethylphenyl)-7-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 620.78 g/mol, XLogP of 4.96, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dimethylphenyl)-7-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135662114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).