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

C28H34N6O3S — CID 135662427

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

7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135662427) has the molecular formula C28H34N6O3S and a molecular weight of 534.69 g/mol. Its IUPAC name is 7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135662427
• Molecular Formula: C28H34N6O3S
• Molecular Weight: 534.69 g/mol
• Exact Mass: 534.24
• IUPAC Name: 7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCSc1nc2n(n1)C(c1ccc(OCC(=O)N(CC)CC)cc1)C(C(=O)Nc1cccc(C)c1)=C(C)N2
• InChI: InChI=1S/C28H34N6O3S/c1-6-33(7-2)23(35)17-37-22-14-12-20(13-15-22)25-24(26(36)30-21-11-9-10-18(4)16-21)19(5)29-27-31-28(38-8-3)32-34(25)27/h9-16,25H,6-8,17H2,1-5H3,(H,30,36)(H,29,31,32)
• InChIKey: REKVIPLXCJGUOS-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.69
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135662427) is 7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

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

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

The InChIKey is REKVIPLXCJGUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3S/c1-6-33(7-2)23(35)17-37-22-14-12-20(13-15-22)25-24(26(36)30-21-11-9-10-18(4)16-21)19(5)29-27-31-28(38-8-3)32-34(25)27/h9-16,25H,6-8,17H2,1-5H3,(H,30,36)(H,29,31,32).

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

7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 534.69 g/mol, XLogP of 4.87, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135662427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).