2-methyl-1-(2-methylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

C17H30IN7O — CID 111179658

IUPAC2-methyl-1-(2-methylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCC(=O)N1CCN(c2ncccn2)CC1)NCC(C)C.I
InChIInChI=1S/C17H29N7O.HI/c1-14(2)13-22-16(18-3)19-8-5-15(25)23-9-11-24(12-10-23)17-20-6-4-7-21-17;/h4,6-7,14H,5,8-13H2,1-3H3,(H2,18,19,22);1H
InChIKeyUSMYFLAAPAWAFG-UHFFFAOYSA-N
MW475.38 g/mol
LogP0.95
Rot. Bonds6

About 2-methyl-1-(2-methylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

2-methyl-1-(2-methylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111179658) has the molecular formula C17H30IN7O and a molecular weight of 475.38 g/mol. Its IUPAC name is 2-methyl-1-(2-methylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111179658
Molecular FormulaC17H30IN7O
Molecular Weight475.38 g/mol
Exact Mass475.16
IUPAC Name2-methyl-1-(2-methylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCC(=O)N1CCN(c2ncccn2)CC1)NCC(C)C.I
InChIInChI=1S/C17H29N7O.HI/c1-14(2)13-22-16(18-3)19-8-5-15(25)23-9-11-24(12-10-23)17-20-6-4-7-21-17;/h4,6-7,14H,5,8-13H2,1-3H3,(H2,18,19,22);1H
InChIKeyUSMYFLAAPAWAFG-UHFFFAOYSA-N
XLogP0.95
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-1-(2-methylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-dimethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110927945
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111400982
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111606006
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111233422
tert-butyl N-[3-[[N'-methyl-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886330
1-(3-ethoxypropyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111224993
1-(4-cyclopentylbutyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111608696
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111956509
2-methyl-1-(4-methylcyclohexyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111257101
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 109430217
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111865257
2-methyl-3-(methylamino)-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide;dihydrochloride
CID 119873276

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111179658) is 2-methyl-1-(2-methylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCC(=O)N1CCN(c2ncccn2)CC1)NCC(C)C.I.
What is the InChIKey of 2-methyl-1-(2-methylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is USMYFLAAPAWAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7O.HI/c1-14(2)13-22-16(18-3)19-8-5-15(25)23-9-11-24(12-10-23)17-20-6-4-7-21-17;/h4,6-7,14H,5,8-13H2,1-3H3,(H2,18,19,22);1H.
What are the key properties of 2-methyl-1-(2-methylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?
2-methyl-1-(2-methylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 475.38 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111179658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).