2-[2-(3-chloroanilino)-2-oxoethyl]-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C25H27ClN6O4 — CID 50775519

About 2-[2-(3-chloroanilino)-2-oxoethyl]-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

2-[2-(3-chloroanilino)-2-oxoethyl]-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50775519) has the molecular formula C25H27ClN6O4 and a molecular weight of 510.98 g/mol. Its IUPAC name is 2-[2-(3-chloroanilino)-2-oxoethyl]-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(3-chloroanilino)-2-oxoethyl]-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 50775519
• Molecular Formula: C25H27ClN6O4
• Molecular Weight: 510.98 g/mol
• Exact Mass: 510.18
• IUPAC Name: 2-[2-(3-chloroanilino)-2-oxoethyl]-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: CCCn1c(=O)c2ccc(C(=O)NCC(C)C)cc2n2c(=O)n(CC(=O)Nc3cccc(Cl)c3)nc12
• InChI: InChI=1S/C25H27ClN6O4/c1-4-10-30-23(35)19-9-8-16(22(34)27-13-15(2)3)11-20(19)32-24(30)29-31(25(32)36)14-21(33)28-18-7-5-6-17(26)12-18/h5-9,11-12,15H,4,10,13-14H2,1-3H3,(H,27,34)(H,28,33)
• InChIKey: VVKZUDQUSAIEJV-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 119.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.98
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloroanilino)-2-oxoethyl]-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The IUPAC name of 2-[2-(3-chloroanilino)-2-oxoethyl]-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50775519) is 2-[2-(3-chloroanilino)-2-oxoethyl]-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

What is the SMILES notation for 2-[2-(3-chloroanilino)-2-oxoethyl]-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The canonical SMILES for 2-[2-(3-chloroanilino)-2-oxoethyl]-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CCCn1c(=O)c2ccc(C(=O)NCC(C)C)cc2n2c(=O)n(CC(=O)Nc3cccc(Cl)c3)nc12.

What is the InChIKey of 2-[2-(3-chloroanilino)-2-oxoethyl]-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The InChIKey is VVKZUDQUSAIEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O4/c1-4-10-30-23(35)19-9-8-16(22(34)27-13-15(2)3)11-20(19)32-24(30)29-31(25(32)36)14-21(33)28-18-7-5-6-17(26)12-18/h5-9,11-12,15H,4,10,13-14H2,1-3H3,(H,27,34)(H,28,33).

What are the key properties of 2-[2-(3-chloroanilino)-2-oxoethyl]-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

2-[2-(3-chloroanilino)-2-oxoethyl]-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 510.98 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-chloroanilino)-2-oxoethyl]-N-(2-methylpropyl)-1,5-dioxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50775519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).