4-[2-chloro-6-[(1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)-5-methylpiperazine-1-carboxylic acid

C25H27ClN6O6 — CID 175251806

About 4-[2-chloro-6-[(1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)-5-methylpiperazine-1-carboxylic acid

4-[2-chloro-6-[(1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)-5-methylpiperazine-1-carboxylic acid (PubChem CID 175251806) has the molecular formula C25H27ClN6O6 and a molecular weight of 542.98 g/mol. Its IUPAC name is 4-[2-chloro-6-[(1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)-5-methylpiperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-chloro-6-[(1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)-5-methylpiperazine-1-carboxylic acid
• PubChem CID: 175251806
• Molecular Formula: C25H27ClN6O6
• Molecular Weight: 542.98 g/mol
• Exact Mass: 542.17
• IUPAC Name: 4-[2-chloro-6-[(1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)-5-methylpiperazine-1-carboxylic acid
• SMILES: COC(=O)C1(Cc2nc(Cl)nc(N3CC(CC#N)N(C(=O)O)CC3C)c2[N+](=O)[O-])CCCc2ccccc21
• InChI: InChI=1S/C25H27ClN6O6/c1-15-13-31(24(34)35)17(9-11-27)14-30(15)21-20(32(36)37)19(28-23(26)29-21)12-25(22(33)38-2)10-5-7-16-6-3-4-8-18(16)25/h3-4,6,8,15,17H,5,7,9-10,12-14H2,1-2H3,(H,34,35)
• InChIKey: BUDBJUOPIXUAQJ-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 162.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.98
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-6-[(1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)-5-methylpiperazine-1-carboxylic acid?

The IUPAC name of 4-[2-chloro-6-[(1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)-5-methylpiperazine-1-carboxylic acid (CID 175251806) is 4-[2-chloro-6-[(1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)-5-methylpiperazine-1-carboxylic acid.

What is the SMILES notation for 4-[2-chloro-6-[(1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)-5-methylpiperazine-1-carboxylic acid?

The canonical SMILES for 4-[2-chloro-6-[(1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)-5-methylpiperazine-1-carboxylic acid is COC(=O)C1(Cc2nc(Cl)nc(N3CC(CC#N)N(C(=O)O)CC3C)c2[N+](=O)[O-])CCCc2ccccc21.

What is the InChIKey of 4-[2-chloro-6-[(1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)-5-methylpiperazine-1-carboxylic acid?

The InChIKey is BUDBJUOPIXUAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O6/c1-15-13-31(24(34)35)17(9-11-27)14-30(15)21-20(32(36)37)19(28-23(26)29-21)12-25(22(33)38-2)10-5-7-16-6-3-4-8-18(16)25/h3-4,6,8,15,17H,5,7,9-10,12-14H2,1-2H3,(H,34,35).

What are the key properties of 4-[2-chloro-6-[(1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)-5-methylpiperazine-1-carboxylic acid?

4-[2-chloro-6-[(1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)-5-methylpiperazine-1-carboxylic acid has a molecular weight of 542.98 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-6-[(1-methoxycarbonyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-5-nitropyrimidin-4-yl]-2-(cyanomethyl)-5-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 175251806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).