2-[(4-bromobenzoyl)amino]-3-[6-[(2,6-dimethylbenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]propanoic acid

C23H21BrN4O5 — CID 70124435

About 2-[(4-bromobenzoyl)amino]-3-[6-[(2,6-dimethylbenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]propanoic acid

2-[(4-bromobenzoyl)amino]-3-[6-[(2,6-dimethylbenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]propanoic acid (PubChem CID 70124435) has the molecular formula C23H21BrN4O5 and a molecular weight of 513.35 g/mol. Its IUPAC name is 2-[(4-bromobenzoyl)amino]-3-[6-[(2,6-dimethylbenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(4-bromobenzoyl)amino]-3-[6-[(2,6-dimethylbenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]propanoic acid
• PubChem CID: 70124435
• Molecular Formula: C23H21BrN4O5
• Molecular Weight: 513.35 g/mol
• Exact Mass: 512.07
• IUPAC Name: 2-[(4-bromobenzoyl)amino]-3-[6-[(2,6-dimethylbenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]propanoic acid
• SMILES: Cc1cccc(C)c1C(=O)Nc1[nH]c(=O)ncc1CC(NC(=O)c1ccc(Br)cc1)C(=O)O
• InChI: InChI=1S/C23H21BrN4O5/c1-12-4-3-5-13(2)18(12)21(30)27-19-15(11-25-23(33)28-19)10-17(22(31)32)26-20(29)14-6-8-16(24)9-7-14/h3-9,11,17H,10H2,1-2H3,(H,26,29)(H,31,32)(H2,25,27,28,30,33)
• InChIKey: OZVKJWHQQSYKII-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 141.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.35
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromobenzoyl)amino]-3-[6-[(2,6-dimethylbenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]propanoic acid?

The IUPAC name of 2-[(4-bromobenzoyl)amino]-3-[6-[(2,6-dimethylbenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]propanoic acid (CID 70124435) is 2-[(4-bromobenzoyl)amino]-3-[6-[(2,6-dimethylbenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]propanoic acid.

What is the SMILES notation for 2-[(4-bromobenzoyl)amino]-3-[6-[(2,6-dimethylbenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]propanoic acid?

The canonical SMILES for 2-[(4-bromobenzoyl)amino]-3-[6-[(2,6-dimethylbenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]propanoic acid is Cc1cccc(C)c1C(=O)Nc1[nH]c(=O)ncc1CC(NC(=O)c1ccc(Br)cc1)C(=O)O.

What is the InChIKey of 2-[(4-bromobenzoyl)amino]-3-[6-[(2,6-dimethylbenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]propanoic acid?

The InChIKey is OZVKJWHQQSYKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O5/c1-12-4-3-5-13(2)18(12)21(30)27-19-15(11-25-23(33)28-19)10-17(22(31)32)26-20(29)14-6-8-16(24)9-7-14/h3-9,11,17H,10H2,1-2H3,(H,26,29)(H,31,32)(H2,25,27,28,30,33).

What are the key properties of 2-[(4-bromobenzoyl)amino]-3-[6-[(2,6-dimethylbenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]propanoic acid?

2-[(4-bromobenzoyl)amino]-3-[6-[(2,6-dimethylbenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]propanoic acid has a molecular weight of 513.35 g/mol, XLogP of 2.83, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromobenzoyl)amino]-3-[6-[(2,6-dimethylbenzoyl)amino]-2-oxo-1H-pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 70124435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).