methyl 4-[[2-[3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate

C27H24N4O6 — CID 50763335

About methyl 4-[[2-[3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate

methyl 4-[[2-[3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate (PubChem CID 50763335) has the molecular formula C27H24N4O6 and a molecular weight of 500.51 g/mol. Its IUPAC name is methyl 4-[[2-[3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate
• PubChem CID: 50763335
• Molecular Formula: C27H24N4O6
• Molecular Weight: 500.51 g/mol
• Exact Mass: 500.17
• IUPAC Name: methyl 4-[[2-[3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate
• SMILES: CNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccc(C(=O)OC)cc3)c2=O)cc1
• InChI: InChI=1S/C27H24N4O6/c1-28-23(32)15-17-7-13-20(14-8-17)31-25(34)21-5-3-4-6-22(21)30(27(31)36)16-24(33)29-19-11-9-18(10-12-19)26(35)37-2/h3-14H,15-16H2,1-2H3,(H,28,32)(H,29,33)
• InChIKey: AAYCSYYCGBOYJR-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 128.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.51
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate?

The IUPAC name of methyl 4-[[2-[3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate (CID 50763335) is methyl 4-[[2-[3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[2-[3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate?

The canonical SMILES for methyl 4-[[2-[3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate is CNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccc(C(=O)OC)cc3)c2=O)cc1.

What is the InChIKey of methyl 4-[[2-[3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate?

The InChIKey is AAYCSYYCGBOYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O6/c1-28-23(32)15-17-7-13-20(14-8-17)31-25(34)21-5-3-4-6-22(21)30(27(31)36)16-24(33)29-19-11-9-18(10-12-19)26(35)37-2/h3-14H,15-16H2,1-2H3,(H,28,32)(H,29,33).

What are the key properties of methyl 4-[[2-[3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate?

methyl 4-[[2-[3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate has a molecular weight of 500.51 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[3-[4-[2-(methylamino)-2-oxoethyl]phenyl]-2,4-dioxoquinazolin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 50763335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).