2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylpiperazin-4-ium-1-yl)guanidine chloride

C12H22ClN7 — CID 44656037

IUPAC2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylpiperazin-4-ium-1-yl)guanidine chloride
SMILESCc1cc(C)nc(/N=C(\N)NN2CC[NH+](C)CC2)n1.[Cl-]
InChIInChI=1S/C12H21N7.ClH/c1-9-8-10(2)15-12(14-9)16-11(13)17-19-6-4-18(3)5-7-19;/h8H,4-7H2,1-3H3,(H3,13,14,15,16,17);1H
InChIKeyVIDSFMOXYYLUOB-UHFFFAOYSA-N
MW299.81 g/mol
LogP-4.62
Rot. Bonds2

About 2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylpiperazin-4-ium-1-yl)guanidine chloride

2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylpiperazin-4-ium-1-yl)guanidine chloride (PubChem CID 44656037) has the molecular formula C12H22ClN7 and a molecular weight of 299.81 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylpiperazin-4-ium-1-yl)guanidine chloride.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylpiperazin-4-ium-1-yl)guanidine chloride
PubChem CID44656037
Molecular FormulaC12H22ClN7
Molecular Weight299.81 g/mol
Exact Mass299.16
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylpiperazin-4-ium-1-yl)guanidine chloride
SMILESCc1cc(C)nc(/N=C(\N)NN2CC[NH+](C)CC2)n1.[Cl-]
InChIInChI=1S/C12H21N7.ClH/c1-9-8-10(2)15-12(14-9)16-11(13)17-19-6-4-18(3)5-7-19;/h8H,4-7H2,1-3H3,(H3,13,14,15,16,17);1H
InChIKeyVIDSFMOXYYLUOB-UHFFFAOYSA-N
XLogP-4.62
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.81
LogP ≤ 5-4.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylpiperazin-4-ium-1-yl)guanidine chloride?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylpiperazin-4-ium-1-yl)guanidine chloride (CID 44656037) is 2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylpiperazin-4-ium-1-yl)guanidine chloride.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylpiperazin-4-ium-1-yl)guanidine chloride?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylpiperazin-4-ium-1-yl)guanidine chloride is Cc1cc(C)nc(/N=C(\N)NN2CC[NH+](C)CC2)n1.[Cl-].
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylpiperazin-4-ium-1-yl)guanidine chloride?
The InChIKey is VIDSFMOXYYLUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N7.ClH/c1-9-8-10(2)15-12(14-9)16-11(13)17-19-6-4-18(3)5-7-19;/h8H,4-7H2,1-3H3,(H3,13,14,15,16,17);1H.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylpiperazin-4-ium-1-yl)guanidine chloride?
2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylpiperazin-4-ium-1-yl)guanidine chloride has a molecular weight of 299.81 g/mol, XLogP of -4.62, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)-1-(4-methylpiperazin-4-ium-1-yl)guanidine chloride is sourced from PubChem (CID 44656037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).