1-[2-(2,4-dimethylanilino)-2-oxoethyl]-3-(furan-2-ylmethyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide

C32H30N4O5 — CID 46254640

About 1-[2-(2,4-dimethylanilino)-2-oxoethyl]-3-(furan-2-ylmethyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide

1-[2-(2,4-dimethylanilino)-2-oxoethyl]-3-(furan-2-ylmethyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide (PubChem CID 46254640) has the molecular formula C32H30N4O5 and a molecular weight of 550.62 g/mol. Its IUPAC name is 1-[2-(2,4-dimethylanilino)-2-oxoethyl]-3-(furan-2-ylmethyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(2,4-dimethylanilino)-2-oxoethyl]-3-(furan-2-ylmethyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide
• PubChem CID: 46254640
• Molecular Formula: C32H30N4O5
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.22
• IUPAC Name: 1-[2-(2,4-dimethylanilino)-2-oxoethyl]-3-(furan-2-ylmethyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide
• SMILES: Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3ccc(C(=O)NCCc4ccccc4)cc32)c(C)c1
• InChI: InChI=1S/C32H30N4O5/c1-21-10-13-27(22(2)17-21)34-29(37)20-35-28-18-24(30(38)33-15-14-23-7-4-3-5-8-23)11-12-26(28)31(39)36(32(35)40)19-25-9-6-16-41-25/h3-13,16-18H,14-15,19-20H2,1-2H3,(H,33,38)(H,34,37)
• InChIKey: MSSRXRSYJIBVFS-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 115.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethylanilino)-2-oxoethyl]-3-(furan-2-ylmethyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide?

The IUPAC name of 1-[2-(2,4-dimethylanilino)-2-oxoethyl]-3-(furan-2-ylmethyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide (CID 46254640) is 1-[2-(2,4-dimethylanilino)-2-oxoethyl]-3-(furan-2-ylmethyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide.

What is the SMILES notation for 1-[2-(2,4-dimethylanilino)-2-oxoethyl]-3-(furan-2-ylmethyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide?

The canonical SMILES for 1-[2-(2,4-dimethylanilino)-2-oxoethyl]-3-(furan-2-ylmethyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide is Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3ccc(C(=O)NCCc4ccccc4)cc32)c(C)c1.

What is the InChIKey of 1-[2-(2,4-dimethylanilino)-2-oxoethyl]-3-(furan-2-ylmethyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide?

The InChIKey is MSSRXRSYJIBVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O5/c1-21-10-13-27(22(2)17-21)34-29(37)20-35-28-18-24(30(38)33-15-14-23-7-4-3-5-8-23)11-12-26(28)31(39)36(32(35)40)19-25-9-6-16-41-25/h3-13,16-18H,14-15,19-20H2,1-2H3,(H,33,38)(H,34,37).

What are the key properties of 1-[2-(2,4-dimethylanilino)-2-oxoethyl]-3-(furan-2-ylmethyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide?

1-[2-(2,4-dimethylanilino)-2-oxoethyl]-3-(furan-2-ylmethyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide has a molecular weight of 550.62 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,4-dimethylanilino)-2-oxoethyl]-3-(furan-2-ylmethyl)-2,4-dioxo-N-(2-phenylethyl)quinazoline-7-carboxamide is sourced from PubChem (CID 46254640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).