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

C16H12BrN9O4 — CID 169379456

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

[5,7-diamino-4-(2-bromo-6-hydroxy-5-methoxy-3-nitrophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169379456) has the molecular formula C16H12BrN9O4 and a molecular weight of 474.24 g/mol. Its IUPAC name is [5,7-diamino-4-(2-bromo-6-hydroxy-5-methoxy-3-nitrophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

• Compound Name: [5,7-diamino-4-(2-bromo-6-hydroxy-5-methoxy-3-nitrophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
• PubChem CID: 169379456
• Molecular Formula: C16H12BrN9O4
• Molecular Weight: 474.24 g/mol
• Exact Mass: 473.02
• IUPAC Name: [5,7-diamino-4-(2-bromo-6-hydroxy-5-methoxy-3-nitrophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
• SMILES: COc1cc([N+](=O)[O-])c(Br)c(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)c1O
• InChI: InChI=1S/C16H12BrN9O4/c1-30-7-2-6(26(28)29)10(17)8(13(7)27)12-9-11(20)5(3-18)14(21)24-15(9)25-16(23-12)22-4-19/h2,12,27H,1H3,(H6,20,21,22,23,24,25)
• InChIKey: OCZOHYMTSVMBKB-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 221.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.24
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of [5,7-diamino-4-(2-bromo-6-hydroxy-5-methoxy-3-nitrophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169379456) is [5,7-diamino-4-(2-bromo-6-hydroxy-5-methoxy-3-nitrophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

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

The canonical SMILES for [5,7-diamino-4-(2-bromo-6-hydroxy-5-methoxy-3-nitrophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is COc1cc([N+](=O)[O-])c(Br)c(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)c1O.

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

The InChIKey is OCZOHYMTSVMBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN9O4/c1-30-7-2-6(26(28)29)10(17)8(13(7)27)12-9-11(20)5(3-18)14(21)24-15(9)25-16(23-12)22-4-19/h2,12,27H,1H3,(H6,20,21,22,23,24,25).

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

[5,7-diamino-4-(2-bromo-6-hydroxy-5-methoxy-3-nitrophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 474.24 g/mol, XLogP of 1.44, 3 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5,7-diamino-4-(2-bromo-6-hydroxy-5-methoxy-3-nitrophenyl)-6-cyano-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169379456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).