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

C29H27ClN4O5 — CID 22429719

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

2-[4-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 22429719) has the molecular formula C29H27ClN4O5 and a molecular weight of 547.01 g/mol. Its IUPAC name is 2-[4-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 22429719
• Molecular Formula: C29H27ClN4O5
• Molecular Weight: 547.01 g/mol
• Exact Mass: 546.17
• IUPAC Name: 2-[4-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide
• SMILES: O=C(Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccc(Cl)cc3)c2=O)cc1)NCC1CCCO1
• InChI: InChI=1S/C29H27ClN4O5/c30-20-9-11-21(12-10-20)32-27(36)18-33-25-6-2-1-5-24(25)28(37)34(29(33)38)22-13-7-19(8-14-22)16-26(35)31-17-23-4-3-15-39-23/h1-2,5-14,23H,3-4,15-18H2,(H,31,35)(H,32,36)
• InChIKey: FXXQYLGGNFOIRH-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 111.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.01
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide (CID 22429719) is 2-[4-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-[4-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide is O=C(Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccc(Cl)cc3)c2=O)cc1)NCC1CCCO1.

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

The InChIKey is FXXQYLGGNFOIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O5/c30-20-9-11-21(12-10-20)32-27(36)18-33-25-6-2-1-5-24(25)28(37)34(29(33)38)22-13-7-19(8-14-22)16-26(35)31-17-23-4-3-15-39-23/h1-2,5-14,23H,3-4,15-18H2,(H,31,35)(H,32,36).

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

2-[4-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 547.01 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 22429719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).