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

C26H30N6O4 — CID 50774775

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

2-[2-(2-methylanilino)-2-oxoethyl]-N-(2-methylpropyl)-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50774775) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-[2-(2-methylanilino)-2-oxoethyl]-N-(2-methylpropyl)-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(2-methylanilino)-2-oxoethyl]-N-(2-methylpropyl)-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 50774775
• Molecular Formula: C26H30N6O4
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.23
• IUPAC Name: 2-[2-(2-methylanilino)-2-oxoethyl]-N-(2-methylpropyl)-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: Cc1ccccc1NC(=O)Cn1nc2n(C(C)C)c(=O)c3ccc(C(=O)NCC(C)C)cc3n2c1=O
• InChI: InChI=1S/C26H30N6O4/c1-15(2)13-27-23(34)18-10-11-19-21(12-18)32-25(31(16(3)4)24(19)35)29-30(26(32)36)14-22(33)28-20-9-7-6-8-17(20)5/h6-12,15-16H,13-14H2,1-5H3,(H,27,34)(H,28,33)
• InChIKey: XLDKFOAGLCZPPH-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 119.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[2-(2-methylanilino)-2-oxoethyl]-N-(2-methylpropyl)-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50774775) is 2-[2-(2-methylanilino)-2-oxoethyl]-N-(2-methylpropyl)-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

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

The canonical SMILES for 2-[2-(2-methylanilino)-2-oxoethyl]-N-(2-methylpropyl)-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is Cc1ccccc1NC(=O)Cn1nc2n(C(C)C)c(=O)c3ccc(C(=O)NCC(C)C)cc3n2c1=O.

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

The InChIKey is XLDKFOAGLCZPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4/c1-15(2)13-27-23(34)18-10-11-19-21(12-18)32-25(31(16(3)4)24(19)35)29-30(26(32)36)14-22(33)28-20-9-7-6-8-17(20)5/h6-12,15-16H,13-14H2,1-5H3,(H,27,34)(H,28,33).

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

2-[2-(2-methylanilino)-2-oxoethyl]-N-(2-methylpropyl)-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 490.56 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-methylanilino)-2-oxoethyl]-N-(2-methylpropyl)-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50774775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).