4-[[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-methylbenzamide

C29H30N4O6 — CID 50793423

About 4-[[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-methylbenzamide

4-[[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-methylbenzamide (PubChem CID 50793423) has the molecular formula C29H30N4O6 and a molecular weight of 530.58 g/mol. Its IUPAC name is 4-[[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-methylbenzamide
• PubChem CID: 50793423
• Molecular Formula: C29H30N4O6
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.22
• IUPAC Name: 4-[[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(Cn2c(=O)c3cc(OC)c(OC)cc3n(CC(=O)Nc3cc(C)ccc3C)c2=O)cc1
• InChI: InChI=1S/C29H30N4O6/c1-17-6-7-18(2)22(12-17)31-26(34)16-32-23-14-25(39-5)24(38-4)13-21(23)28(36)33(29(32)37)15-19-8-10-20(11-9-19)27(35)30-3/h6-14H,15-16H2,1-5H3,(H,30,35)(H,31,34)
• InChIKey: UMIHTCKKJYBKHU-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 120.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-methylbenzamide?

The IUPAC name of 4-[[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-methylbenzamide (CID 50793423) is 4-[[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-methylbenzamide.

What is the SMILES notation for 4-[[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-methylbenzamide?

The canonical SMILES for 4-[[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-methylbenzamide is CNC(=O)c1ccc(Cn2c(=O)c3cc(OC)c(OC)cc3n(CC(=O)Nc3cc(C)ccc3C)c2=O)cc1.

What is the InChIKey of 4-[[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-methylbenzamide?

The InChIKey is UMIHTCKKJYBKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O6/c1-17-6-7-18(2)22(12-17)31-26(34)16-32-23-14-25(39-5)24(38-4)13-21(23)28(36)33(29(32)37)15-19-8-10-20(11-9-19)27(35)30-3/h6-14H,15-16H2,1-5H3,(H,30,35)(H,31,34).

What are the key properties of 4-[[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-methylbenzamide?

4-[[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-methylbenzamide has a molecular weight of 530.58 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[2-(2,5-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-2,4-dioxoquinazolin-3-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 50793423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).