6-(2-methoxyanilino)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-5-nitropyrimidine-4-carboxylic acid

C22H28N6O7 — CID 67147894

About 6-(2-methoxyanilino)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-5-nitropyrimidine-4-carboxylic acid

6-(2-methoxyanilino)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-5-nitropyrimidine-4-carboxylic acid (PubChem CID 67147894) has the molecular formula C22H28N6O7 and a molecular weight of 488.50 g/mol. Its IUPAC name is 6-(2-methoxyanilino)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-5-nitropyrimidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 6-(2-methoxyanilino)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-5-nitropyrimidine-4-carboxylic acid
• PubChem CID: 67147894
• Molecular Formula: C22H28N6O7
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.20
• IUPAC Name: 6-(2-methoxyanilino)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-5-nitropyrimidine-4-carboxylic acid
• SMILES: COc1ccccc1Nc1nc(NCC2CCCN2C(=O)OC(C)(C)C)nc(C(=O)O)c1[N+](=O)[O-]
• InChI: InChI=1S/C22H28N6O7/c1-22(2,3)35-21(31)27-11-7-8-13(27)12-23-20-25-16(19(29)30)17(28(32)33)18(26-20)24-14-9-5-6-10-15(14)34-4/h5-6,9-10,13H,7-8,11-12H2,1-4H3,(H,29,30)(H2,23,24,25,26)
• InChIKey: BPPGCGKTJMOOFY-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 169.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.50
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 6-(2-methoxyanilino)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-5-nitropyrimidine-4-carboxylic acid?

The IUPAC name of 6-(2-methoxyanilino)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-5-nitropyrimidine-4-carboxylic acid (CID 67147894) is 6-(2-methoxyanilino)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-5-nitropyrimidine-4-carboxylic acid.

What is the SMILES notation for 6-(2-methoxyanilino)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-5-nitropyrimidine-4-carboxylic acid?

The canonical SMILES for 6-(2-methoxyanilino)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-5-nitropyrimidine-4-carboxylic acid is COc1ccccc1Nc1nc(NCC2CCCN2C(=O)OC(C)(C)C)nc(C(=O)O)c1[N+](=O)[O-].

What is the InChIKey of 6-(2-methoxyanilino)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-5-nitropyrimidine-4-carboxylic acid?

The InChIKey is BPPGCGKTJMOOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O7/c1-22(2,3)35-21(31)27-11-7-8-13(27)12-23-20-25-16(19(29)30)17(28(32)33)18(26-20)24-14-9-5-6-10-15(14)34-4/h5-6,9-10,13H,7-8,11-12H2,1-4H3,(H,29,30)(H2,23,24,25,26).

What are the key properties of 6-(2-methoxyanilino)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-5-nitropyrimidine-4-carboxylic acid?

6-(2-methoxyanilino)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-5-nitropyrimidine-4-carboxylic acid has a molecular weight of 488.50 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-methoxyanilino)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-5-nitropyrimidine-4-carboxylic acid is sourced from PubChem (CID 67147894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).