N-[2-[1,4-dihydropyrimidin-2-yl(ethyl)amino]ethyl]-4-ethoxy-3-(8-ethyl-6-methyl-4-oxo-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)-N-methylbenzenesulfonamide

C25H34N8O4S — CID 142073047

About N-[2-[1,4-dihydropyrimidin-2-yl(ethyl)amino]ethyl]-4-ethoxy-3-(8-ethyl-6-methyl-4-oxo-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)-N-methylbenzenesulfonamide

N-[2-[1,4-dihydropyrimidin-2-yl(ethyl)amino]ethyl]-4-ethoxy-3-(8-ethyl-6-methyl-4-oxo-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)-N-methylbenzenesulfonamide (PubChem CID 142073047) has the molecular formula C25H34N8O4S and a molecular weight of 542.67 g/mol. Its IUPAC name is N-[2-[1,4-dihydropyrimidin-2-yl(ethyl)amino]ethyl]-4-ethoxy-3-(8-ethyl-6-methyl-4-oxo-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[1,4-dihydropyrimidin-2-yl(ethyl)amino]ethyl]-4-ethoxy-3-(8-ethyl-6-methyl-4-oxo-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)-N-methylbenzenesulfonamide
• PubChem CID: 142073047
• Molecular Formula: C25H34N8O4S
• Molecular Weight: 542.67 g/mol
• Exact Mass: 542.24
• IUPAC Name: N-[2-[1,4-dihydropyrimidin-2-yl(ethyl)amino]ethyl]-4-ethoxy-3-(8-ethyl-6-methyl-4-oxo-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)-N-methylbenzenesulfonamide
• SMILES: CCOc1ccc(S(=O)(=O)N(C)CCN(CC)C2=NCC=CN2)cc1-c1nc2c(CC)nc(C)n2c(=O)[nH]1
• InChI: InChI=1S/C25H34N8O4S/c1-6-20-23-29-22(30-25(34)33(23)17(4)28-20)19-16-18(10-11-21(19)37-8-3)38(35,36)31(5)14-15-32(7-2)24-26-12-9-13-27-24/h9-12,16H,6-8,13-15H2,1-5H3,(H,26,27)(H,29,30,34)
• InChIKey: REONOLZXVUGQON-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 137.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.67
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,4-dihydropyrimidin-2-yl(ethyl)amino]ethyl]-4-ethoxy-3-(8-ethyl-6-methyl-4-oxo-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)-N-methylbenzenesulfonamide?

The IUPAC name of N-[2-[1,4-dihydropyrimidin-2-yl(ethyl)amino]ethyl]-4-ethoxy-3-(8-ethyl-6-methyl-4-oxo-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)-N-methylbenzenesulfonamide (CID 142073047) is N-[2-[1,4-dihydropyrimidin-2-yl(ethyl)amino]ethyl]-4-ethoxy-3-(8-ethyl-6-methyl-4-oxo-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)-N-methylbenzenesulfonamide.

What is the SMILES notation for N-[2-[1,4-dihydropyrimidin-2-yl(ethyl)amino]ethyl]-4-ethoxy-3-(8-ethyl-6-methyl-4-oxo-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)-N-methylbenzenesulfonamide?

The canonical SMILES for N-[2-[1,4-dihydropyrimidin-2-yl(ethyl)amino]ethyl]-4-ethoxy-3-(8-ethyl-6-methyl-4-oxo-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)-N-methylbenzenesulfonamide is CCOc1ccc(S(=O)(=O)N(C)CCN(CC)C2=NCC=CN2)cc1-c1nc2c(CC)nc(C)n2c(=O)[nH]1.

What is the InChIKey of N-[2-[1,4-dihydropyrimidin-2-yl(ethyl)amino]ethyl]-4-ethoxy-3-(8-ethyl-6-methyl-4-oxo-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)-N-methylbenzenesulfonamide?

The InChIKey is REONOLZXVUGQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O4S/c1-6-20-23-29-22(30-25(34)33(23)17(4)28-20)19-16-18(10-11-21(19)37-8-3)38(35,36)31(5)14-15-32(7-2)24-26-12-9-13-27-24/h9-12,16H,6-8,13-15H2,1-5H3,(H,26,27)(H,29,30,34).

What are the key properties of N-[2-[1,4-dihydropyrimidin-2-yl(ethyl)amino]ethyl]-4-ethoxy-3-(8-ethyl-6-methyl-4-oxo-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)-N-methylbenzenesulfonamide?

N-[2-[1,4-dihydropyrimidin-2-yl(ethyl)amino]ethyl]-4-ethoxy-3-(8-ethyl-6-methyl-4-oxo-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)-N-methylbenzenesulfonamide has a molecular weight of 542.67 g/mol, XLogP of 1.77, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1,4-dihydropyrimidin-2-yl(ethyl)amino]ethyl]-4-ethoxy-3-(8-ethyl-6-methyl-4-oxo-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 142073047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).