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

C13H18N4+2 — CID 3517262

IUPAC1,2-dimethyl-5-[(4-methylpyridin-1-ium-1-yl)methyl]pyrimidin-1-ium-4-amine
SMILESCc1cc[n+](Cc2c[n+](C)c(C)nc2N)cc1
InChIInChI=1S/C13H17N4/c1-10-4-6-17(7-5-10)9-12-8-16(3)11(2)15-13(12)14/h4-8,14H,9H2,1-3H3/q+1/p+1
InChIKeyLUIPAKUMCRTANG-UHFFFAOYSA-O
MW230.31 g/mol
LogP0.44
Rot. Bonds2

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

1,2-dimethyl-5-[(4-methylpyridin-1-ium-1-yl)methyl]pyrimidin-1-ium-4-amine (PubChem CID 3517262) has the molecular formula C13H18N4+2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 1,2-dimethyl-5-[(4-methylpyridin-1-ium-1-yl)methyl]pyrimidin-1-ium-4-amine.

Molecular Properties

Compound Name1,2-dimethyl-5-[(4-methylpyridin-1-ium-1-yl)methyl]pyrimidin-1-ium-4-amine
PubChem CID3517262
Molecular FormulaC13H18N4+2
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name1,2-dimethyl-5-[(4-methylpyridin-1-ium-1-yl)methyl]pyrimidin-1-ium-4-amine
SMILESCc1cc[n+](Cc2c[n+](C)c(C)nc2N)cc1
InChIInChI=1S/C13H17N4/c1-10-4-6-17(7-5-10)9-12-8-16(3)11(2)15-13(12)14/h4-8,14H,9H2,1-3H3/q+1/p+1
InChIKeyLUIPAKUMCRTANG-UHFFFAOYSA-O
XLogP0.44
TPSA46.67 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(4-methylpyridin-1-ium-1-yl)methyl]pyrimidin-1-ium-4-amine?
The IUPAC name of 1,2-dimethyl-5-[(4-methylpyridin-1-ium-1-yl)methyl]pyrimidin-1-ium-4-amine (CID 3517262) is 1,2-dimethyl-5-[(4-methylpyridin-1-ium-1-yl)methyl]pyrimidin-1-ium-4-amine.
What is the SMILES notation for 1,2-dimethyl-5-[(4-methylpyridin-1-ium-1-yl)methyl]pyrimidin-1-ium-4-amine?
The canonical SMILES for 1,2-dimethyl-5-[(4-methylpyridin-1-ium-1-yl)methyl]pyrimidin-1-ium-4-amine is Cc1cc[n+](Cc2c[n+](C)c(C)nc2N)cc1.
What is the InChIKey of 1,2-dimethyl-5-[(4-methylpyridin-1-ium-1-yl)methyl]pyrimidin-1-ium-4-amine?
The InChIKey is LUIPAKUMCRTANG-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17N4/c1-10-4-6-17(7-5-10)9-12-8-16(3)11(2)15-13(12)14/h4-8,14H,9H2,1-3H3/q+1/p+1.
What are the key properties of 1,2-dimethyl-5-[(4-methylpyridin-1-ium-1-yl)methyl]pyrimidin-1-ium-4-amine?
1,2-dimethyl-5-[(4-methylpyridin-1-ium-1-yl)methyl]pyrimidin-1-ium-4-amine has a molecular weight of 230.31 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-5-[(4-methylpyridin-1-ium-1-yl)methyl]pyrimidin-1-ium-4-amine is sourced from PubChem (CID 3517262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).