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

C28H32N6O4S — CID 135662397

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

2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135662397) has the molecular formula C28H32N6O4S and a molecular weight of 548.67 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135662397
• Molecular Formula: C28H32N6O4S
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.22
• IUPAC Name: 2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCSc1nc2n(n1)C(c1ccc(OCC(=O)N3CCOCC3)cc1)C(C(=O)Nc1cccc(C)c1)=C(C)N2
• InChI: InChI=1S/C28H32N6O4S/c1-4-39-28-31-27-29-19(3)24(26(36)30-21-7-5-6-18(2)16-21)25(34(27)32-28)20-8-10-22(11-9-20)38-17-23(35)33-12-14-37-15-13-33/h5-11,16,25H,4,12-15,17H2,1-3H3,(H,30,36)(H,29,31,32)
• InChIKey: XSPVQKQESOHOCD-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135662397) is 2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCSc1nc2n(n1)C(c1ccc(OCC(=O)N3CCOCC3)cc1)C(C(=O)Nc1cccc(C)c1)=C(C)N2.

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

The InChIKey is XSPVQKQESOHOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4S/c1-4-39-28-31-27-29-19(3)24(26(36)30-21-7-5-6-18(2)16-21)25(34(27)32-28)20-8-10-22(11-9-20)38-17-23(35)33-12-14-37-15-13-33/h5-11,16,25H,4,12-15,17H2,1-3H3,(H,30,36)(H,29,31,32).

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

2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 548.67 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135662397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).