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

C25H27ClN6O4 — CID 50774800

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

2-[2-(3-chloroanilino)-2-oxoethyl]-N-(2-methylpropyl)-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50774800) 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-propan-2-yl-[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-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 50774800
• 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-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: CC(C)CNC(=O)c1ccc2c(=O)n(C(C)C)c3nn(CC(=O)Nc4cccc(Cl)c4)c(=O)n3c2c1
• InChI: InChI=1S/C25H27ClN6O4/c1-14(2)12-27-22(34)16-8-9-19-20(10-16)32-24(31(15(3)4)23(19)35)29-30(25(32)36)13-21(33)28-18-7-5-6-17(26)11-18/h5-11,14-15H,12-13H2,1-4H3,(H,27,34)(H,28,33)
• InChIKey: VUVMFKRKJYJHGE-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 119.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.98
LogP ≤ 5	3.07
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-propan-2-yl-[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-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50774800) is 2-[2-(3-chloroanilino)-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-(3-chloroanilino)-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-(3-chloroanilino)-2-oxoethyl]-N-(2-methylpropyl)-1,5-dioxo-4-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CC(C)CNC(=O)c1ccc2c(=O)n(C(C)C)c3nn(CC(=O)Nc4cccc(Cl)c4)c(=O)n3c2c1.

What is the InChIKey of 2-[2-(3-chloroanilino)-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 VUVMFKRKJYJHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O4/c1-14(2)12-27-22(34)16-8-9-19-20(10-16)32-24(31(15(3)4)23(19)35)29-30(25(32)36)13-21(33)28-18-7-5-6-17(26)11-18/h5-11,14-15H,12-13H2,1-4H3,(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-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

2-[2-(3-chloroanilino)-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 510.98 g/mol, XLogP of 3.07, 7 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-propan-2-yl-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50774800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).