N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide

C26H26N6O2 — CID 135703503

About N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide

N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide (PubChem CID 135703503) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide.

Molecular Properties

• Compound Name: N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
• PubChem CID: 135703503
• Molecular Formula: C26H26N6O2
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.21
• IUPAC Name: N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
• SMILES: Cc1c(C#N)c(NC(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)n(Cc2ccccc2)c1C
• InChI: InChI=1S/C26H26N6O2/c1-17-18(2)32(14-19-9-5-4-6-10-19)25(21(17)13-27)30-24(33)16-31(3)15-23-28-22-12-8-7-11-20(22)26(34)29-23/h4-12H,14-16H2,1-3H3,(H,30,33)(H,28,29,34)
• InChIKey: NDSLWVKEXIFFPE-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 106.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?

The IUPAC name of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide (CID 135703503) is N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide.

What is the SMILES notation for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?

The canonical SMILES for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide is Cc1c(C#N)c(NC(=O)CN(C)Cc2nc3ccccc3c(=O)[nH]2)n(Cc2ccccc2)c1C.

What is the InChIKey of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?

The InChIKey is NDSLWVKEXIFFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-17-18(2)32(14-19-9-5-4-6-10-19)25(21(17)13-27)30-24(33)16-31(3)15-23-28-22-12-8-7-11-20(22)26(34)29-23/h4-12H,14-16H2,1-3H3,(H,30,33)(H,28,29,34).

What are the key properties of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide?

N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide has a molecular weight of 454.53 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide is sourced from PubChem (CID 135703503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).