[5,7-diamino-4-[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide

C16H9BrF3N9O3 — CID 169381402

About [5,7-diamino-4-[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide

[5,7-diamino-4-[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169381402) has the molecular formula C16H9BrF3N9O3 and a molecular weight of 512.21 g/mol. Its IUPAC name is [5,7-diamino-4-[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

• Compound Name: [5,7-diamino-4-[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
• PubChem CID: 169381402
• Molecular Formula: C16H9BrF3N9O3
• Molecular Weight: 512.21 g/mol
• Exact Mass: 511.00
• IUPAC Name: [5,7-diamino-4-[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
• SMILES: N#CNC1=NC(c2cc(Br)c(OC(F)(F)F)c([N+](=O)[O-])c2)c2c(nc(N)c(C#N)c2N)N1
• InChI: InChI=1S/C16H9BrF3N9O3/c17-7-1-5(2-8(29(30)31)12(7)32-16(18,19)20)11-9-10(23)6(3-21)13(24)27-14(9)28-15(26-11)25-4-22/h1-2,11H,(H6,23,24,25,26,27,28)
• InChIKey: NUVLUNGGNNKSSF-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 201.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.21
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-4-[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

The IUPAC name of [5,7-diamino-4-[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169381402) is [5,7-diamino-4-[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

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

The canonical SMILES for [5,7-diamino-4-[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is N#CNC1=NC(c2cc(Br)c(OC(F)(F)F)c([N+](=O)[O-])c2)c2c(nc(N)c(C#N)c2N)N1.

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

The InChIKey is NUVLUNGGNNKSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF3N9O3/c17-7-1-5(2-8(29(30)31)12(7)32-16(18,19)20)11-9-10(23)6(3-21)13(24)27-14(9)28-15(26-11)25-4-22/h1-2,11H,(H6,23,24,25,26,27,28).

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

[5,7-diamino-4-[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 512.21 g/mol, XLogP of 2.63, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5,7-diamino-4-[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169381402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).