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

C15H26IN7 — CID 110980986

IUPAC2-methyl-1-prop-2-enyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCCN1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C15H25N7.HI/c1-3-5-17-14(16-2)18-8-9-21-10-12-22(13-11-21)15-19-6-4-7-20-15;/h3-4,6-7H,1,5,8-13H2,2H3,(H2,16,17,18);1H
InChIKeyKVTVKUNSIQHKRJ-UHFFFAOYSA-N
MW431.33 g/mol
LogP0.57
Rot. Bonds6

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

2-methyl-1-prop-2-enyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 110980986) has the molecular formula C15H26IN7 and a molecular weight of 431.33 g/mol. Its IUPAC name is 2-methyl-1-prop-2-enyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-prop-2-enyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
PubChem CID110980986
Molecular FormulaC15H26IN7
Molecular Weight431.33 g/mol
Exact Mass431.13
IUPAC Name2-methyl-1-prop-2-enyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCCN1CCN(c2ncccn2)CC1.I
InChIInChI=1S/C15H25N7.HI/c1-3-5-17-14(16-2)18-8-9-21-10-12-22(13-11-21)15-19-6-4-7-20-15;/h3-4,6-7H,1,5,8-13H2,2H3,(H2,16,17,18);1H
InChIKeyKVTVKUNSIQHKRJ-UHFFFAOYSA-N
XLogP0.57
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 50.57
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-butyl-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111150304
2-methyl-1-(3-methylbutyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 110977851
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111955236
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111230461
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111701108
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111237368
2-methyl-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295854
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111875956
2-methyl-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376987
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111237369
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111531595
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111534248

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-prop-2-enyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-prop-2-enyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide (CID 110980986) is 2-methyl-1-prop-2-enyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-prop-2-enyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-prop-2-enyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide is C=CCN/C(=N\C)NCCN1CCN(c2ncccn2)CC1.I.
What is the InChIKey of 2-methyl-1-prop-2-enyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is KVTVKUNSIQHKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N7.HI/c1-3-5-17-14(16-2)18-8-9-21-10-12-22(13-11-21)15-19-6-4-7-20-15;/h3-4,6-7H,1,5,8-13H2,2H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-prop-2-enyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide?
2-methyl-1-prop-2-enyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 431.33 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-prop-2-enyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110980986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).