1,2-dimethyl-5-[[(6-methylpyridin-1-ium-2-yl)amino]methyl]pyrimidin-1-ium-4-amine

C13H19N5+2 — CID 3767679

IUPAC1,2-dimethyl-5-[[(6-methylpyridin-1-ium-2-yl)amino]methyl]pyrimidin-1-ium-4-amine
SMILESCc1cccc(NCc2c[n+](C)c(C)nc2N)[nH+]1
InChIInChI=1S/C13H17N5/c1-9-5-4-6-12(16-9)15-7-11-8-18(3)10(2)17-13(11)14/h4-6,8,14H,7H2,1-3H3,(H,15,16)/p+2
InChIKeyOKDSJVNPUVGGRJ-UHFFFAOYSA-P
MW245.33 g/mol
LogP0.53
Rot. Bonds3

About 1,2-dimethyl-5-[[(6-methylpyridin-1-ium-2-yl)amino]methyl]pyrimidin-1-ium-4-amine

1,2-dimethyl-5-[[(6-methylpyridin-1-ium-2-yl)amino]methyl]pyrimidin-1-ium-4-amine (PubChem CID 3767679) has the molecular formula C13H19N5+2 and a molecular weight of 245.33 g/mol. Its IUPAC name is 1,2-dimethyl-5-[[(6-methylpyridin-1-ium-2-yl)amino]methyl]pyrimidin-1-ium-4-amine.

Molecular Properties

Compound Name1,2-dimethyl-5-[[(6-methylpyridin-1-ium-2-yl)amino]methyl]pyrimidin-1-ium-4-amine
PubChem CID3767679
Molecular FormulaC13H19N5+2
Molecular Weight245.33 g/mol
Exact Mass245.16
IUPAC Name1,2-dimethyl-5-[[(6-methylpyridin-1-ium-2-yl)amino]methyl]pyrimidin-1-ium-4-amine
SMILESCc1cccc(NCc2c[n+](C)c(C)nc2N)[nH+]1
InChIInChI=1S/C13H17N5/c1-9-5-4-6-12(16-9)15-7-11-8-18(3)10(2)17-13(11)14/h4-6,8,14H,7H2,1-3H3,(H,15,16)/p+2
InChIKeyOKDSJVNPUVGGRJ-UHFFFAOYSA-P
XLogP0.53
TPSA68.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-5-[[(6-methylpyridin-1-ium-2-yl)amino]methyl]pyrimidin-1-ium-4-amine?
The IUPAC name of 1,2-dimethyl-5-[[(6-methylpyridin-1-ium-2-yl)amino]methyl]pyrimidin-1-ium-4-amine (CID 3767679) is 1,2-dimethyl-5-[[(6-methylpyridin-1-ium-2-yl)amino]methyl]pyrimidin-1-ium-4-amine.
What is the SMILES notation for 1,2-dimethyl-5-[[(6-methylpyridin-1-ium-2-yl)amino]methyl]pyrimidin-1-ium-4-amine?
The canonical SMILES for 1,2-dimethyl-5-[[(6-methylpyridin-1-ium-2-yl)amino]methyl]pyrimidin-1-ium-4-amine is Cc1cccc(NCc2c[n+](C)c(C)nc2N)[nH+]1.
What is the InChIKey of 1,2-dimethyl-5-[[(6-methylpyridin-1-ium-2-yl)amino]methyl]pyrimidin-1-ium-4-amine?
The InChIKey is OKDSJVNPUVGGRJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C13H17N5/c1-9-5-4-6-12(16-9)15-7-11-8-18(3)10(2)17-13(11)14/h4-6,8,14H,7H2,1-3H3,(H,15,16)/p+2.
What are the key properties of 1,2-dimethyl-5-[[(6-methylpyridin-1-ium-2-yl)amino]methyl]pyrimidin-1-ium-4-amine?
1,2-dimethyl-5-[[(6-methylpyridin-1-ium-2-yl)amino]methyl]pyrimidin-1-ium-4-amine has a molecular weight of 245.33 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-5-[[(6-methylpyridin-1-ium-2-yl)amino]methyl]pyrimidin-1-ium-4-amine is sourced from PubChem (CID 3767679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).