2-[[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoyl]amino]pentanedioic acid

C25H27N7O7 — CID 11979618

About 2-[[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoyl]amino]pentanedioic acid

2-[[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoyl]amino]pentanedioic acid (PubChem CID 11979618) has the molecular formula C25H27N7O7 and a molecular weight of 537.53 g/mol. Its IUPAC name is 2-[[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoyl]amino]pentanedioic acid
• PubChem CID: 11979618
• Molecular Formula: C25H27N7O7
• Molecular Weight: 537.53 g/mol
• Exact Mass: 537.20
• IUPAC Name: 2-[[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoyl]amino]pentanedioic acid
• SMILES: CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H27N7O7/c1-2-16-21(22(26)31-25(27)30-16)15-7-8-17(19(11-15)32(38)39)28-12-13-3-5-14(6-4-13)23(35)29-18(24(36)37)9-10-20(33)34/h3-8,11,18,28H,2,9-10,12H2,1H3,(H,29,35)(H,33,34)(H,36,37)(H4,26,27,30,31)
• InChIKey: SAJSMJSGTQPZFL-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 236.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.53
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	6
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 2-[[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoyl]amino]pentanedioic acid (CID 11979618) is 2-[[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoyl]amino]pentanedioic acid is CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)c([N+](=O)[O-])c1.

What is the InChIKey of 2-[[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoyl]amino]pentanedioic acid?

The InChIKey is SAJSMJSGTQPZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O7/c1-2-16-21(22(26)31-25(27)30-16)15-7-8-17(19(11-15)32(38)39)28-12-13-3-5-14(6-4-13)23(35)29-18(24(36)37)9-10-20(33)34/h3-8,11,18,28H,2,9-10,12H2,1H3,(H,29,35)(H,33,34)(H,36,37)(H4,26,27,30,31).

What are the key properties of 2-[[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoyl]amino]pentanedioic acid?

2-[[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoyl]amino]pentanedioic acid has a molecular weight of 537.53 g/mol, XLogP of 2.44, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 11979618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).