1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide

C16H30IN7O — CID 111237368

IUPAC1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCN(c2ncccn2)CC1)NC(C)COC.I
InChIInChI=1S/C16H29N7O.HI/c1-14(13-24-3)21-15(17-2)18-7-8-22-9-11-23(12-10-22)16-19-5-4-6-20-16;/h4-6,14H,7-13H2,1-3H3,(H2,17,18,21);1H
InChIKeyUDGZYFPAIFCWPX-UHFFFAOYSA-N
MW463.37 g/mol
LogP0.42
Rot. Bonds7

About 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide

1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111237368) has the molecular formula C16H30IN7O and a molecular weight of 463.37 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
PubChem CID111237368
Molecular FormulaC16H30IN7O
Molecular Weight463.37 g/mol
Exact Mass463.16
IUPAC Name1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCN(c2ncccn2)CC1)NC(C)COC.I
InChIInChI=1S/C16H29N7O.HI/c1-14(13-24-3)21-15(17-2)18-7-8-22-9-11-23(12-10-22)16-19-5-4-6-20-16;/h4-6,14H,7-13H2,1-3H3,(H2,17,18,21);1H
InChIKeyUDGZYFPAIFCWPX-UHFFFAOYSA-N
XLogP0.42
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111237369
1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111237371
2-methyl-1-(3-methylbutyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 110977851
1-[2-(azepan-1-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235502
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111234702
1-butyl-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111150304
2-methyl-1-prop-2-enyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 110980986
2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111318821
2-methyl-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376987
2-methyl-1-(5-methylhexyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111580346
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111236841
1-(3-butoxypropyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111240406

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide (CID 111237368) is 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCN1CCN(c2ncccn2)CC1)NC(C)COC.I.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is UDGZYFPAIFCWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N7O.HI/c1-14(13-24-3)21-15(17-2)18-7-8-22-9-11-23(12-10-22)16-19-5-4-6-20-16;/h4-6,14H,7-13H2,1-3H3,(H2,17,18,21);1H.
What are the key properties of 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 463.37 g/mol, XLogP of 0.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111237368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).