1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-N-(2-phenylethyl)quinazoline-7-carboxamide

C31H31ClN4O5 — CID 46247897

About 1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-N-(2-phenylethyl)quinazoline-7-carboxamide

1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-N-(2-phenylethyl)quinazoline-7-carboxamide (PubChem CID 46247897) has the molecular formula C31H31ClN4O5 and a molecular weight of 575.07 g/mol. Its IUPAC name is 1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-N-(2-phenylethyl)quinazoline-7-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-N-(2-phenylethyl)quinazoline-7-carboxamide
• PubChem CID: 46247897
• Molecular Formula: C31H31ClN4O5
• Molecular Weight: 575.07 g/mol
• Exact Mass: 574.20
• IUPAC Name: 1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-N-(2-phenylethyl)quinazoline-7-carboxamide
• SMILES: Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(CC2CCCO2)c(=O)c2ccc(C(=O)NCCc3ccccc3)cc21
• InChI: InChI=1S/C31H31ClN4O5/c1-20-9-11-23(32)17-26(20)34-28(37)19-35-27-16-22(29(38)33-14-13-21-6-3-2-4-7-21)10-12-25(27)30(39)36(31(35)40)18-24-8-5-15-41-24/h2-4,6-7,9-12,16-17,24H,5,8,13-15,18-19H2,1H3,(H,33,38)(H,34,37)
• InChIKey: OQBQDVQFVCYKSF-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 111.43 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	575.07
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-N-(2-phenylethyl)quinazoline-7-carboxamide?

The IUPAC name of 1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-N-(2-phenylethyl)quinazoline-7-carboxamide (CID 46247897) is 1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-N-(2-phenylethyl)quinazoline-7-carboxamide.

What is the SMILES notation for 1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-N-(2-phenylethyl)quinazoline-7-carboxamide?

The canonical SMILES for 1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-N-(2-phenylethyl)quinazoline-7-carboxamide is Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(CC2CCCO2)c(=O)c2ccc(C(=O)NCCc3ccccc3)cc21.

What is the InChIKey of 1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-N-(2-phenylethyl)quinazoline-7-carboxamide?

The InChIKey is OQBQDVQFVCYKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O5/c1-20-9-11-23(32)17-26(20)34-28(37)19-35-27-16-22(29(38)33-14-13-21-6-3-2-4-7-21)10-12-25(27)30(39)36(31(35)40)18-24-8-5-15-41-24/h2-4,6-7,9-12,16-17,24H,5,8,13-15,18-19H2,1H3,(H,33,38)(H,34,37).

What are the key properties of 1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-N-(2-phenylethyl)quinazoline-7-carboxamide?

1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-N-(2-phenylethyl)quinazoline-7-carboxamide has a molecular weight of 575.07 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-N-(2-phenylethyl)quinazoline-7-carboxamide is sourced from PubChem (CID 46247897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).