2-[4-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide

C31H31ClN4O7 — CID 16801018

About 2-[4-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide

2-[4-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 16801018) has the molecular formula C31H31ClN4O7 and a molecular weight of 607.06 g/mol. Its IUPAC name is 2-[4-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 16801018
• Molecular Formula: C31H31ClN4O7
• Molecular Weight: 607.06 g/mol
• Exact Mass: 606.19
• IUPAC Name: 2-[4-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide
• SMILES: COc1cc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(CC(=O)NCC4CCCO4)cc3)c(=O)c3ccccc32)cc1Cl
• InChI: InChI=1S/C31H31ClN4O7/c1-41-26-16-27(42-2)24(15-23(26)32)34-29(38)18-35-25-8-4-3-7-22(25)30(39)36(31(35)40)20-11-9-19(10-12-20)14-28(37)33-17-21-6-5-13-43-21/h3-4,7-12,15-16,21H,5-6,13-14,17-18H2,1-2H3,(H,33,37)(H,34,38)
• InChIKey: UAZREXOTZBVESH-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 129.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.06
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide?

The IUPAC name of 2-[4-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide (CID 16801018) is 2-[4-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[4-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide?

The canonical SMILES for 2-[4-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide is COc1cc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(CC(=O)NCC4CCCO4)cc3)c(=O)c3ccccc32)cc1Cl.

What is the InChIKey of 2-[4-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide?

The InChIKey is UAZREXOTZBVESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O7/c1-41-26-16-27(42-2)24(15-23(26)32)34-29(38)18-35-25-8-4-3-7-22(25)30(39)36(31(35)40)20-11-9-19(10-12-20)14-28(37)33-17-21-6-5-13-43-21/h3-4,7-12,15-16,21H,5-6,13-14,17-18H2,1-2H3,(H,33,37)(H,34,38).

What are the key properties of 2-[4-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide?

2-[4-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 607.06 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 16801018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).