N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

C21H26N6O3S — CID 30860406

About N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (PubChem CID 30860406) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.

Molecular Properties

• Compound Name: N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
• PubChem CID: 30860406
• Molecular Formula: C21H26N6O3S
• Molecular Weight: 442.55 g/mol
• Exact Mass: 442.18
• IUPAC Name: N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
• SMILES: CSc1nc2nc(C)c(CCC(=O)Nc3ccc(OCC(=O)N(C)C)cc3)c(C)n2n1
• InChI: InChI=1S/C21H26N6O3S/c1-13-17(14(2)27-20(22-13)24-21(25-27)31-5)10-11-18(28)23-15-6-8-16(9-7-15)30-12-19(29)26(3)4/h6-9H,10-12H2,1-5H3,(H,23,28)
• InChIKey: QRKDCNSQDJSLIP-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 101.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.55
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?

The IUPAC name of N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (CID 30860406) is N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.

What is the SMILES notation for N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?

The canonical SMILES for N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is CSc1nc2nc(C)c(CCC(=O)Nc3ccc(OCC(=O)N(C)C)cc3)c(C)n2n1.

What is the InChIKey of N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?

The InChIKey is QRKDCNSQDJSLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3S/c1-13-17(14(2)27-20(22-13)24-21(25-27)31-5)10-11-18(28)23-15-6-8-16(9-7-15)30-12-19(29)26(3)4/h6-9H,10-12H2,1-5H3,(H,23,28).

What are the key properties of N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?

N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide has a molecular weight of 442.55 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 30860406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).