1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-N-cyclopentyl-5-methyl-2,4-dioxoquinazoline-3-carboxamide

C25H27ClN4O6 — CID 25167237

About 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-N-cyclopentyl-5-methyl-2,4-dioxoquinazoline-3-carboxamide

1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-N-cyclopentyl-5-methyl-2,4-dioxoquinazoline-3-carboxamide (PubChem CID 25167237) has the molecular formula C25H27ClN4O6 and a molecular weight of 514.97 g/mol. Its IUPAC name is 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-N-cyclopentyl-5-methyl-2,4-dioxoquinazoline-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-N-cyclopentyl-5-methyl-2,4-dioxoquinazoline-3-carboxamide
• PubChem CID: 25167237
• Molecular Formula: C25H27ClN4O6
• Molecular Weight: 514.97 g/mol
• Exact Mass: 514.16
• IUPAC Name: 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-N-cyclopentyl-5-methyl-2,4-dioxoquinazoline-3-carboxamide
• SMILES: COc1cc(OC)c(NC(=O)Cn2c(=O)n(C(=O)NC3CCCC3)c(=O)c3c(C)cccc32)cc1Cl
• InChI: InChI=1S/C25H27ClN4O6/c1-14-7-6-10-18-22(14)23(32)30(24(33)27-15-8-4-5-9-15)25(34)29(18)13-21(31)28-17-11-16(26)19(35-2)12-20(17)36-3/h6-7,10-12,15H,4-5,8-9,13H2,1-3H3,(H,27,33)(H,28,31)
• InChIKey: SUHAMDHKHODOJU-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 120.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.97
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-N-cyclopentyl-5-methyl-2,4-dioxoquinazoline-3-carboxamide?

The IUPAC name of 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-N-cyclopentyl-5-methyl-2,4-dioxoquinazoline-3-carboxamide (CID 25167237) is 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-N-cyclopentyl-5-methyl-2,4-dioxoquinazoline-3-carboxamide.

What is the SMILES notation for 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-N-cyclopentyl-5-methyl-2,4-dioxoquinazoline-3-carboxamide?

The canonical SMILES for 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-N-cyclopentyl-5-methyl-2,4-dioxoquinazoline-3-carboxamide is COc1cc(OC)c(NC(=O)Cn2c(=O)n(C(=O)NC3CCCC3)c(=O)c3c(C)cccc32)cc1Cl.

What is the InChIKey of 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-N-cyclopentyl-5-methyl-2,4-dioxoquinazoline-3-carboxamide?

The InChIKey is SUHAMDHKHODOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O6/c1-14-7-6-10-18-22(14)23(32)30(24(33)27-15-8-4-5-9-15)25(34)29(18)13-21(31)28-17-11-16(26)19(35-2)12-20(17)36-3/h6-7,10-12,15H,4-5,8-9,13H2,1-3H3,(H,27,33)(H,28,31).

What are the key properties of 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-N-cyclopentyl-5-methyl-2,4-dioxoquinazoline-3-carboxamide?

1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-N-cyclopentyl-5-methyl-2,4-dioxoquinazoline-3-carboxamide has a molecular weight of 514.97 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-N-cyclopentyl-5-methyl-2,4-dioxoquinazoline-3-carboxamide is sourced from PubChem (CID 25167237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).