2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide

C27H27N5O3 — CID 135600528

About 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide

2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 135600528) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide.

Molecular Properties

• Compound Name: 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
• PubChem CID: 135600528
• Molecular Formula: C27H27N5O3
• Molecular Weight: 469.55 g/mol
• Exact Mass: 469.21
• IUPAC Name: 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
• SMILES: Cc1ccc(CNC(=O)c2ccccc2NC(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)cc1
• InChI: InChI=1S/C27H27N5O3/c1-18-11-13-19(14-12-18)15-28-26(34)20-7-3-6-10-23(20)30-25(33)17-32(2)16-24-29-22-9-5-4-8-21(22)27(35)31-24/h3-14H,15-17H2,1-2H3,(H,28,34)(H,30,33)(H,29,31,35)
• InChIKey: HQTQRRCAAZOYPL-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 107.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.55
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide?

The IUPAC name of 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide (CID 135600528) is 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide.

What is the SMILES notation for 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide?

The canonical SMILES for 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide is Cc1ccc(CNC(=O)c2ccccc2NC(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)cc1.

What is the InChIKey of 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide?

The InChIKey is HQTQRRCAAZOYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-18-11-13-19(14-12-18)15-28-26(34)20-7-3-6-10-23(20)30-25(33)17-32(2)16-24-29-22-9-5-4-8-21(22)27(35)31-24/h3-14H,15-17H2,1-2H3,(H,28,34)(H,30,33)(H,29,31,35).

What are the key properties of 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide?

2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 469.55 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 135600528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).