(4,6-diamino-1,3,5-triazin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate

C19H12N6O6 — CID 55390026

About (4,6-diamino-1,3,5-triazin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate

(4,6-diamino-1,3,5-triazin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 55390026) has the molecular formula C19H12N6O6 and a molecular weight of 420.34 g/mol. Its IUPAC name is (4,6-diamino-1,3,5-triazin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

• Compound Name: (4,6-diamino-1,3,5-triazin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
• PubChem CID: 55390026
• Molecular Formula: C19H12N6O6
• Molecular Weight: 420.34 g/mol
• Exact Mass: 420.08
• IUPAC Name: (4,6-diamino-1,3,5-triazin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
• SMILES: Nc1nc(N)nc(COC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)n1
• InChI: InChI=1S/C19H12N6O6/c20-18-22-12(23-19(21)24-18)7-31-17(28)11-6-5-10-13(14(11)25(29)30)16(27)9-4-2-1-3-8(9)15(10)26/h1-6H,7H2,(H4,20,21,22,23,24)
• InChIKey: KDZRTBGPXWZQEI-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 194.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.34
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'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 (4,6-diamino-1,3,5-triazin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate?

The IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate (CID 55390026) is (4,6-diamino-1,3,5-triazin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate.

What is the SMILES notation for (4,6-diamino-1,3,5-triazin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate?

The canonical SMILES for (4,6-diamino-1,3,5-triazin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate is Nc1nc(N)nc(COC(=O)c2ccc3c(c2[N+](=O)[O-])C(=O)c2ccccc2C3=O)n1.

What is the InChIKey of (4,6-diamino-1,3,5-triazin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate?

The InChIKey is KDZRTBGPXWZQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N6O6/c20-18-22-12(23-19(21)24-18)7-31-17(28)11-6-5-10-13(14(11)25(29)30)16(27)9-4-2-1-3-8(9)15(10)26/h1-6H,7H2,(H4,20,21,22,23,24).

What are the key properties of (4,6-diamino-1,3,5-triazin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate?

(4,6-diamino-1,3,5-triazin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 420.34 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4,6-diamino-1,3,5-triazin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 55390026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).