[5,7-diamino-6-cyano-4-(2-hydroxy-3-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide

C15H11N9O3 — CID 169379782

About [5,7-diamino-6-cyano-4-(2-hydroxy-3-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide

[5,7-diamino-6-cyano-4-(2-hydroxy-3-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169379782) has the molecular formula C15H11N9O3 and a molecular weight of 365.31 g/mol. Its IUPAC name is [5,7-diamino-6-cyano-4-(2-hydroxy-3-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

• Compound Name: [5,7-diamino-6-cyano-4-(2-hydroxy-3-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
• PubChem CID: 169379782
• Molecular Formula: C15H11N9O3
• Molecular Weight: 365.31 g/mol
• Exact Mass: 365.10
• IUPAC Name: [5,7-diamino-6-cyano-4-(2-hydroxy-3-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
• SMILES: N#CNC1=NC(c2cccc([N+](=O)[O-])c2O)c2c(nc(N)c(C#N)c2N)N1
• InChI: InChI=1S/C15H11N9O3/c16-4-7-10(18)9-11(6-2-1-3-8(12(6)25)24(26)27)21-15(20-5-17)23-14(9)22-13(7)19/h1-3,11,25H,(H6,18,19,20,21,22,23)
• InChIKey: MSUUHBGTNMAPHB-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 212.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	365.31
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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 [5,7-diamino-6-cyano-4-(2-hydroxy-3-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

The IUPAC name of [5,7-diamino-6-cyano-4-(2-hydroxy-3-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169379782) is [5,7-diamino-6-cyano-4-(2-hydroxy-3-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

What is the SMILES notation for [5,7-diamino-6-cyano-4-(2-hydroxy-3-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

The canonical SMILES for [5,7-diamino-6-cyano-4-(2-hydroxy-3-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is N#CNC1=NC(c2cccc([N+](=O)[O-])c2O)c2c(nc(N)c(C#N)c2N)N1.

What is the InChIKey of [5,7-diamino-6-cyano-4-(2-hydroxy-3-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

The InChIKey is MSUUHBGTNMAPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N9O3/c16-4-7-10(18)9-11(6-2-1-3-8(12(6)25)24(26)27)21-15(20-5-17)23-14(9)22-13(7)19/h1-3,11,25H,(H6,18,19,20,21,22,23).

What are the key properties of [5,7-diamino-6-cyano-4-(2-hydroxy-3-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

[5,7-diamino-6-cyano-4-(2-hydroxy-3-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 365.31 g/mol, XLogP of 0.67, 2 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5,7-diamino-6-cyano-4-(2-hydroxy-3-nitrophenyl)-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169379782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).