2-methyl-1-(3-methylbutyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine

C17H31N7 — CID 110977851

IUPAC2-methyl-1-(3-methylbutyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
SMILESC/N=C(\NCCC(C)C)NCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H31N7/c1-15(2)5-8-19-16(18-3)20-9-10-23-11-13-24(14-12-23)17-21-6-4-7-22-17/h4,6-7,15H,5,8-14H2,1-3H3,(H2,18,19,20)
InChIKeyQLIBWMQQARMUOC-UHFFFAOYSA-N
MW333.48 g/mol
LogP0.81
Rot. Bonds7

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

2-methyl-1-(3-methylbutyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine (PubChem CID 110977851) has the molecular formula C17H31N7 and a molecular weight of 333.48 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
PubChem CID110977851
Molecular FormulaC17H31N7
Molecular Weight333.48 g/mol
Exact Mass333.26
IUPAC Name2-methyl-1-(3-methylbutyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
SMILESC/N=C(\NCCC(C)C)NCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H31N7/c1-15(2)5-8-19-16(18-3)20-9-10-23-11-13-24(14-12-23)17-21-6-4-7-22-17/h4,6-7,15H,5,8-14H2,1-3H3,(H2,18,19,20)
InChIKeyQLIBWMQQARMUOC-UHFFFAOYSA-N
XLogP0.81
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 50.81
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'}

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Related Compounds

2-methyl-1-(5-methylhexyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111580346
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
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111237369
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111237368
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111230461
2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111318821
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
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111955236
1-(3-cyclohexyloxypropyl)-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111397526
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111684906
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111531595

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-(3-methylbutyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine (CID 110977851) is 2-methyl-1-(3-methylbutyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-methylbutyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-(3-methylbutyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine is C/N=C(\NCCC(C)C)NCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-methyl-1-(3-methylbutyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
The InChIKey is QLIBWMQQARMUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N7/c1-15(2)5-8-19-16(18-3)20-9-10-23-11-13-24(14-12-23)17-21-6-4-7-22-17/h4,6-7,15H,5,8-14H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-(3-methylbutyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine?
2-methyl-1-(3-methylbutyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine has a molecular weight of 333.48 g/mol, XLogP of 0.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutyl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine is sourced from PubChem (CID 110977851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).