2,4-diamino-6-(2,3-dimethoxy-6-nitrophenyl)pyrimidine-5-carbonitrile

C₁₃H₁₂N₆O₄ — CID 169396946

About 2,4-diamino-6-(2,3-dimethoxy-6-nitrophenyl)pyrimidine-5-carbonitrile

2,4-diamino-6-(2,3-dimethoxy-6-nitrophenyl)pyrimidine-5-carbonitrile (PubChem CID 169396946) has the molecular formula C₁₃H₁₂N₆O₄ and a molecular weight of 316.28 g/mol. Its IUPAC name is 2,4-diamino-6-(2,3-dimethoxy-6-nitrophenyl)pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2,4-diamino-6-(2,3-dimethoxy-6-nitrophenyl)pyrimidine-5-carbonitrile
• PubChem CID: 169396946
• Molecular Formula: C₁₃H₁₂N₆O₄
• Molecular Weight: 316.28 g/mol
• Exact Mass: 316.09
• IUPAC Name: 2,4-diamino-6-(2,3-dimethoxy-6-nitrophenyl)pyrimidine-5-carbonitrile
• SMILES: COc1ccc([N+](=O)[O-])c(-c2nc(N)nc(N)c2C#N)c1OC
• InChI: InChI=1S/C13H12N6O4/c1-22-8-4-3-7(19(20)21)9(11(8)23-2)10-6(5-14)12(15)18-13(16)17-10/h3-4H,1-2H3,(H4,15,16,17,18)
• InChIKey: WJHVDWOPUXNTHY-UHFFFAOYSA-N
• XLogP: 1.11
• TPSA: 163.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	316.28
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	2
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 2,4-diamino-6-(2,3-dimethoxy-6-nitrophenyl)pyrimidine-5-carbonitrile?

The IUPAC name of 2,4-diamino-6-(2,3-dimethoxy-6-nitrophenyl)pyrimidine-5-carbonitrile (CID 169396946) is 2,4-diamino-6-(2,3-dimethoxy-6-nitrophenyl)pyrimidine-5-carbonitrile.

What is the SMILES notation for 2,4-diamino-6-(2,3-dimethoxy-6-nitrophenyl)pyrimidine-5-carbonitrile?

The canonical SMILES for 2,4-diamino-6-(2,3-dimethoxy-6-nitrophenyl)pyrimidine-5-carbonitrile is COc1ccc([N+](=O)[O-])c(-c2nc(N)nc(N)c2C#N)c1OC.

What is the InChIKey of 2,4-diamino-6-(2,3-dimethoxy-6-nitrophenyl)pyrimidine-5-carbonitrile?

The InChIKey is WJHVDWOPUXNTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O4/c1-22-8-4-3-7(19(20)21)9(11(8)23-2)10-6(5-14)12(15)18-13(16)17-10/h3-4H,1-2H3,(H4,15,16,17,18).

What are the key properties of 2,4-diamino-6-(2,3-dimethoxy-6-nitrophenyl)pyrimidine-5-carbonitrile?

2,4-diamino-6-(2,3-dimethoxy-6-nitrophenyl)pyrimidine-5-carbonitrile has a molecular weight of 316.28 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diamino-6-(2,3-dimethoxy-6-nitrophenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169396946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169396946 — identifiers, structure, computed properties (public domain)

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