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

C16H26IN7 — CID 136921962

IUPAC1-ethyl-3-prop-2-ynyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
SMILESC#CCN/C(=N/CCN1CCN(c2ncccn2)CC1)NCC.I
InChIInChI=1S/C16H25N7.HI/c1-3-6-18-15(17-4-2)19-9-10-22-11-13-23(14-12-22)16-20-7-5-8-21-16;/h1,5,7-8H,4,6,9-14H2,2H3,(H2,17,18,19);1H
InChIKeyWZOUHJPBZBUCNU-UHFFFAOYSA-N
MW443.34 g/mol
LogP0.40
Rot. Bonds6

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

1-ethyl-3-prop-2-ynyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 136921962) has the molecular formula C16H26IN7 and a molecular weight of 443.34 g/mol. Its IUPAC name is 1-ethyl-3-prop-2-ynyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-prop-2-ynyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
PubChem CID136921962
Molecular FormulaC16H26IN7
Molecular Weight443.34 g/mol
Exact Mass443.13
IUPAC Name1-ethyl-3-prop-2-ynyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
SMILESC#CCN/C(=N/CCN1CCN(c2ncccn2)CC1)NCC.I
InChIInChI=1S/C16H25N7.HI/c1-3-6-18-15(17-4-2)19-9-10-22-11-13-23(14-12-22)16-20-7-5-8-21-16;/h1,5,7-8H,4,6,9-14H2,2H3,(H2,17,18,19);1H
InChIKeyWZOUHJPBZBUCNU-UHFFFAOYSA-N
XLogP0.40
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 50.40
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-propan-2-yl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111124903
1-ethyl-3-pentyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111129216
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111194092
1-(2-ethoxyethyl)-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111896016
1-ethyl-3-(2-phenylethyl)-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111135008
1-ethyl-2-(2-morpholin-4-ylethyl)-3-prop-2-ynylguanidine
CID 136924073
1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111237371
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111169830
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111353439
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111347609
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111588458
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111717863

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-prop-2-ynyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-prop-2-ynyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide (CID 136921962) is 1-ethyl-3-prop-2-ynyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-prop-2-ynyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-prop-2-ynyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide is C#CCN/C(=N/CCN1CCN(c2ncccn2)CC1)NCC.I.
What is the InChIKey of 1-ethyl-3-prop-2-ynyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is WZOUHJPBZBUCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7.HI/c1-3-6-18-15(17-4-2)19-9-10-22-11-13-23(14-12-22)16-20-7-5-8-21-16;/h1,5,7-8H,4,6,9-14H2,2H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-prop-2-ynyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
1-ethyl-3-prop-2-ynyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 443.34 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-prop-2-ynyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 136921962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).