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

C14H24IN7O — CID 110927945

IUPAC1,2-dimethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NC)NCCC(=O)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C14H23N7O.HI/c1-15-13(16-2)17-7-4-12(22)20-8-10-21(11-9-20)14-18-5-3-6-19-14;/h3,5-6H,4,7-11H2,1-2H3,(H2,15,16,17);1H
InChIKeyPNOMLHBGTPRIPS-UHFFFAOYSA-N
MW433.30 g/mol
LogP-0.07
Rot. Bonds4

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

1,2-dimethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 110927945) has the molecular formula C14H24IN7O and a molecular weight of 433.30 g/mol. Its IUPAC name is 1,2-dimethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
PubChem CID110927945
Molecular FormulaC14H24IN7O
Molecular Weight433.30 g/mol
Exact Mass433.11
IUPAC Name1,2-dimethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NC)NCCC(=O)N1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C14H23N7O.HI/c1-15-13(16-2)17-7-4-12(22)20-8-10-21(11-9-20)14-18-5-3-6-19-14;/h3,5-6H,4,7-11H2,1-2H3,(H2,15,16,17);1H
InChIKeyPNOMLHBGTPRIPS-UHFFFAOYSA-N
XLogP-0.07
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 5-0.07
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'}

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Related Compounds

2-methyl-1-(2-methylpropyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111179658
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
2-methyl-1-(4-methylcyclohexyl)-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111257101
1-(4-cyclopentylbutyl)-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111608696
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111400982
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111956509
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
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111370433
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111865257

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 110927945) is 1,2-dimethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is C/N=C(\NC)NCCC(=O)N1CCN(c2ncccn2)CC1.I.
What is the InChIKey of 1,2-dimethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is PNOMLHBGTPRIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N7O.HI/c1-15-13(16-2)17-7-4-12(22)20-8-10-21(11-9-20)14-18-5-3-6-19-14;/h3,5-6H,4,7-11H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 1,2-dimethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?
1,2-dimethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 433.30 g/mol, XLogP of -0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110927945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).