1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

C19H31IN8O — CID 109432182

About 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 109432182) has the molecular formula C19H31IN8O and a molecular weight of 514.42 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 109432182
• Molecular Formula: C19H31IN8O
• Molecular Weight: 514.42 g/mol
• Exact Mass: 514.17
• IUPAC Name: 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCN1CCN(c2ncccn2)CC1)NCc1nc(C)c(C)o1.I
• InChI: InChI=1S/C19H30N8O.HI/c1-15-16(2)28-17(25-15)14-24-18(20-3)21-8-5-9-26-10-12-27(13-11-26)19-22-6-4-7-23-19;/h4,6-7H,5,8-14H2,1-3H3,(H2,20,21,24);1H
• InChIKey: ZKVHOAHDERLBKH-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 94.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.42
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 109432182) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCCN1CCN(c2ncccn2)CC1)NCc1nc(C)c(C)o1.I.

What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is ZKVHOAHDERLBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N8O.HI/c1-15-16(2)28-17(25-15)14-24-18(20-3)21-8-5-9-26-10-12-27(13-11-26)19-22-6-4-7-23-19;/h4,6-7H,5,8-14H2,1-3H3,(H2,20,21,24);1H.

What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 514.42 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 109432182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).