3-[1-[(2-amino-5-iodo-6-methylpyrimidin-4-yl)amino]propyl]-9,9-dimethyl-4-phenyl-8λ3-ioda-2,4-diaza-9-azoniabicyclo[4.3.0]nona-1(6),2,7-trien-5-one

C21H24I2N7O+ — CID 147943163

About 3-[1-[(2-amino-5-iodo-6-methylpyrimidin-4-yl)amino]propyl]-9,9-dimethyl-4-phenyl-8λ3-ioda-2,4-diaza-9-azoniabicyclo[4.3.0]nona-1(6),2,7-trien-5-one

3-[1-[(2-amino-5-iodo-6-methylpyrimidin-4-yl)amino]propyl]-9,9-dimethyl-4-phenyl-8λ3-ioda-2,4-diaza-9-azoniabicyclo[4.3.0]nona-1(6),2,7-trien-5-one (PubChem CID 147943163) has the molecular formula C21H24I2N7O+ and a molecular weight of 644.28 g/mol. Its IUPAC name is 3-[1-[(2-amino-5-iodo-6-methylpyrimidin-4-yl)amino]propyl]-9,9-dimethyl-4-phenyl-8λ3-ioda-2,4-diaza-9-azoniabicyclo[4.3.0]nona-1(6),2,7-trien-5-one.

Molecular Properties

• Compound Name: 3-[1-[(2-amino-5-iodo-6-methylpyrimidin-4-yl)amino]propyl]-9,9-dimethyl-4-phenyl-8λ3-ioda-2,4-diaza-9-azoniabicyclo[4.3.0]nona-1(6),2,7-trien-5-one
• PubChem CID: 147943163
• Molecular Formula: C21H24I2N7O+
• Molecular Weight: 644.28 g/mol
• Exact Mass: 644.01
• IUPAC Name: 3-[1-[(2-amino-5-iodo-6-methylpyrimidin-4-yl)amino]propyl]-9,9-dimethyl-4-phenyl-8λ3-ioda-2,4-diaza-9-azoniabicyclo[4.3.0]nona-1(6),2,7-trien-5-one
• SMILES: CCC(Nc1nc(N)nc(C)c1I)c1nc2c(c(=O)n1-c1ccccc1)C=I[N+]2(C)C
• InChI: InChI=1S/C21H24I2N7O/c1-5-15(26-17-16(22)12(2)25-21(24)27-17)18-28-19-14(11-23-30(19,3)4)20(31)29(18)13-9-7-6-8-10-13/h6-11,15H,5H2,1-4H3,(H3,24,25,26,27)/q+1
• InChIKey: BUSHJZSXPUIRCD-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 98.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.28
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-amino-5-iodo-6-methylpyrimidin-4-yl)amino]propyl]-9,9-dimethyl-4-phenyl-8λ3-ioda-2,4-diaza-9-azoniabicyclo[4.3.0]nona-1(6),2,7-trien-5-one?

The IUPAC name of 3-[1-[(2-amino-5-iodo-6-methylpyrimidin-4-yl)amino]propyl]-9,9-dimethyl-4-phenyl-8λ3-ioda-2,4-diaza-9-azoniabicyclo[4.3.0]nona-1(6),2,7-trien-5-one (CID 147943163) is 3-[1-[(2-amino-5-iodo-6-methylpyrimidin-4-yl)amino]propyl]-9,9-dimethyl-4-phenyl-8λ3-ioda-2,4-diaza-9-azoniabicyclo[4.3.0]nona-1(6),2,7-trien-5-one.

What is the SMILES notation for 3-[1-[(2-amino-5-iodo-6-methylpyrimidin-4-yl)amino]propyl]-9,9-dimethyl-4-phenyl-8λ3-ioda-2,4-diaza-9-azoniabicyclo[4.3.0]nona-1(6),2,7-trien-5-one?

The canonical SMILES for 3-[1-[(2-amino-5-iodo-6-methylpyrimidin-4-yl)amino]propyl]-9,9-dimethyl-4-phenyl-8λ3-ioda-2,4-diaza-9-azoniabicyclo[4.3.0]nona-1(6),2,7-trien-5-one is CCC(Nc1nc(N)nc(C)c1I)c1nc2c(c(=O)n1-c1ccccc1)C=I[N+]2(C)C.

What is the InChIKey of 3-[1-[(2-amino-5-iodo-6-methylpyrimidin-4-yl)amino]propyl]-9,9-dimethyl-4-phenyl-8λ3-ioda-2,4-diaza-9-azoniabicyclo[4.3.0]nona-1(6),2,7-trien-5-one?

The InChIKey is BUSHJZSXPUIRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24I2N7O/c1-5-15(26-17-16(22)12(2)25-21(24)27-17)18-28-19-14(11-23-30(19,3)4)20(31)29(18)13-9-7-6-8-10-13/h6-11,15H,5H2,1-4H3,(H3,24,25,26,27)/q+1.

What are the key properties of 3-[1-[(2-amino-5-iodo-6-methylpyrimidin-4-yl)amino]propyl]-9,9-dimethyl-4-phenyl-8λ3-ioda-2,4-diaza-9-azoniabicyclo[4.3.0]nona-1(6),2,7-trien-5-one?

3-[1-[(2-amino-5-iodo-6-methylpyrimidin-4-yl)amino]propyl]-9,9-dimethyl-4-phenyl-8λ3-ioda-2,4-diaza-9-azoniabicyclo[4.3.0]nona-1(6),2,7-trien-5-one has a molecular weight of 644.28 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(2-amino-5-iodo-6-methylpyrimidin-4-yl)amino]propyl]-9,9-dimethyl-4-phenyl-8λ3-ioda-2,4-diaza-9-azoniabicyclo[4.3.0]nona-1(6),2,7-trien-5-one is sourced from PubChem (CID 147943163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).