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

C32H34N4O7 — CID 70888952

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

2-[4-[1-[2-(2,4-dimethoxy-5-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 70888952) has the molecular formula C32H34N4O7 and a molecular weight of 586.65 g/mol. Its IUPAC name is 2-[4-[1-[2-(2,4-dimethoxy-5-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[1-[2-(2,4-dimethoxy-5-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 70888952
• Molecular Formula: C32H34N4O7
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.24
• IUPAC Name: 2-[4-[1-[2-(2,4-dimethoxy-5-methylanilino)-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)cc1C
• InChI: InChI=1S/C32H34N4O7/c1-20-15-25(28(42-3)17-27(20)41-2)34-30(38)19-35-26-9-5-4-8-24(26)31(39)36(32(35)40)22-12-10-21(11-13-22)16-29(37)33-18-23-7-6-14-43-23/h4-5,8-13,15,17,23H,6-7,14,16,18-19H2,1-3H3,(H,33,37)(H,34,38)
• InChIKey: FBCRCVQBDLJCMR-UHFFFAOYSA-N
• XLogP: 2.95
• 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	586.65
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[4-[1-[2-(2,4-dimethoxy-5-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide (CID 70888952) is 2-[4-[1-[2-(2,4-dimethoxy-5-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-[4-[1-[2-(2,4-dimethoxy-5-methylanilino)-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)cc1C.

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

The InChIKey is FBCRCVQBDLJCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O7/c1-20-15-25(28(42-3)17-27(20)41-2)34-30(38)19-35-26-9-5-4-8-24(26)31(39)36(32(35)40)22-12-10-21(11-13-22)16-29(37)33-18-23-7-6-14-43-23/h4-5,8-13,15,17,23H,6-7,14,16,18-19H2,1-3H3,(H,33,37)(H,34,38).

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

2-[4-[1-[2-(2,4-dimethoxy-5-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 586.65 g/mol, XLogP of 2.95, 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-(2,4-dimethoxy-5-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 70888952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).