5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine;chloride;hydrochloride

C14H20Cl2N4 — CID 8732

IUPAC5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine;chloride;hydrochloride
SMILESCCCc1ncc(C[n+]2ccccc2C)c(N)n1.Cl.[Cl-]
InChIInChI=1S/C14H19N4.2ClH/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2;;/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17);2*1H/q+1;;/p-1
InChIKeyPJBQYZZKGNOKNJ-UHFFFAOYSA-M
MW315.25 g/mol
LogP-0.92
Rot. Bonds4

About 5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine;chloride;hydrochloride

5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine;chloride;hydrochloride (PubChem CID 8732) has the molecular formula C14H20Cl2N4 and a molecular weight of 315.25 g/mol. Its IUPAC name is 5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine;chloride;hydrochloride.

Molecular Properties

Compound Name5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine;chloride;hydrochloride
PubChem CID8732
Molecular FormulaC14H20Cl2N4
Molecular Weight315.25 g/mol
Exact Mass314.11
IUPAC Name5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine;chloride;hydrochloride
SMILESCCCc1ncc(C[n+]2ccccc2C)c(N)n1.Cl.[Cl-]
InChIInChI=1S/C14H19N4.2ClH/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2;;/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17);2*1H/q+1;;/p-1
InChIKeyPJBQYZZKGNOKNJ-UHFFFAOYSA-M
XLogP-0.92
TPSA55.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
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 5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine;chloride;hydrochloride?
The IUPAC name of 5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine;chloride;hydrochloride (CID 8732) is 5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine;chloride;hydrochloride.
What is the SMILES notation for 5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine;chloride;hydrochloride?
The canonical SMILES for 5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine;chloride;hydrochloride is CCCc1ncc(C[n+]2ccccc2C)c(N)n1.Cl.[Cl-].
What is the InChIKey of 5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine;chloride;hydrochloride?
The InChIKey is PJBQYZZKGNOKNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19N4.2ClH/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2;;/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17);2*1H/q+1;;/p-1.
What are the key properties of 5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine;chloride;hydrochloride?
5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine;chloride;hydrochloride has a molecular weight of 315.25 g/mol, XLogP of -0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine;chloride;hydrochloride is sourced from PubChem (CID 8732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).