3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-[hydroxy(oxido)amino]iodanuidyl-1,3-benzoxazol-2-one

C23H24IN5O5-2 — CID 163757384

About 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-[hydroxy(oxido)amino]iodanuidyl-1,3-benzoxazol-2-one

3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-[hydroxy(oxido)amino]iodanuidyl-1,3-benzoxazol-2-one (PubChem CID 163757384) has the molecular formula C23H24IN5O5-2 and a molecular weight of 577.38 g/mol. Its IUPAC name is 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-[hydroxy(oxido)amino]iodanuidyl-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-[hydroxy(oxido)amino]iodanuidyl-1,3-benzoxazol-2-one
• PubChem CID: 163757384
• Molecular Formula: C23H24IN5O5-2
• Molecular Weight: 577.38 g/mol
• Exact Mass: 577.08
• IUPAC Name: 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-[hydroxy(oxido)amino]iodanuidyl-1,3-benzoxazol-2-one
• SMILES: CN(C)CCCOc1cnc(-c2cccc(Cn3c(=O)oc4ccc([I-]N([O-])O)cc43)c2)nc1
• InChI: InChI=1S/C23H24IN5O5/c1-27(2)9-4-10-33-19-13-25-22(26-14-19)17-6-3-5-16(11-17)15-28-20-12-18(24-29(31)32)7-8-21(20)34-23(28)30/h3,5-8,11-14,31H,4,9-10,15H2,1-2H3/q-2
• InChIKey: XAQLFKBOXWGXDD-UHFFFAOYSA-N
• XLogP: -0.21
• TPSA: 119.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.38
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-[hydroxy(oxido)amino]iodanuidyl-1,3-benzoxazol-2-one?

The IUPAC name of 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-[hydroxy(oxido)amino]iodanuidyl-1,3-benzoxazol-2-one (CID 163757384) is 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-[hydroxy(oxido)amino]iodanuidyl-1,3-benzoxazol-2-one.

What is the SMILES notation for 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-[hydroxy(oxido)amino]iodanuidyl-1,3-benzoxazol-2-one?

The canonical SMILES for 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-[hydroxy(oxido)amino]iodanuidyl-1,3-benzoxazol-2-one is CN(C)CCCOc1cnc(-c2cccc(Cn3c(=O)oc4ccc([I-]N([O-])O)cc43)c2)nc1.

What is the InChIKey of 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-[hydroxy(oxido)amino]iodanuidyl-1,3-benzoxazol-2-one?

The InChIKey is XAQLFKBOXWGXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24IN5O5/c1-27(2)9-4-10-33-19-13-25-22(26-14-19)17-6-3-5-16(11-17)15-28-20-12-18(24-29(31)32)7-8-21(20)34-23(28)30/h3,5-8,11-14,31H,4,9-10,15H2,1-2H3/q-2.

What are the key properties of 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-[hydroxy(oxido)amino]iodanuidyl-1,3-benzoxazol-2-one?

3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-[hydroxy(oxido)amino]iodanuidyl-1,3-benzoxazol-2-one has a molecular weight of 577.38 g/mol, XLogP of -0.21, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-[hydroxy(oxido)amino]iodanuidyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 163757384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).