2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyrimidin-4-amine;chloride;hydrochloride

C11H14Cl2N4 — CID 44890109

IUPAC2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyrimidin-4-amine;chloride;hydrochloride
SMILESCc1ncc(C[n+]2ccccc2)c(N)n1.Cl.[Cl-]
InChIInChI=1S/C11H13N4.2ClH/c1-9-13-7-10(11(12)14-9)8-15-5-3-2-4-6-15;;/h2-7H,8H2,1H3,(H2,12,13,14);2*1H/q+1;;/p-1
InChIKeyKZZRFVMBENAZSP-UHFFFAOYSA-M
MW273.17 g/mol
LogP-1.87
Rot. Bonds2

About 2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyrimidin-4-amine;chloride;hydrochloride

2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyrimidin-4-amine;chloride;hydrochloride (PubChem CID 44890109) has the molecular formula C11H14Cl2N4 and a molecular weight of 273.17 g/mol. Its IUPAC name is 2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyrimidin-4-amine;chloride;hydrochloride.

Molecular Properties

Compound Name2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyrimidin-4-amine;chloride;hydrochloride
PubChem CID44890109
Molecular FormulaC11H14Cl2N4
Molecular Weight273.17 g/mol
Exact Mass272.06
IUPAC Name2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyrimidin-4-amine;chloride;hydrochloride
SMILESCc1ncc(C[n+]2ccccc2)c(N)n1.Cl.[Cl-]
InChIInChI=1S/C11H13N4.2ClH/c1-9-13-7-10(11(12)14-9)8-15-5-3-2-4-6-15;;/h2-7H,8H2,1H3,(H2,12,13,14);2*1H/q+1;;/p-1
InChIKeyKZZRFVMBENAZSP-UHFFFAOYSA-M
XLogP-1.87
TPSA55.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 5-1.87
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 2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyrimidin-4-amine;chloride;hydrochloride?
The IUPAC name of 2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyrimidin-4-amine;chloride;hydrochloride (CID 44890109) is 2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyrimidin-4-amine;chloride;hydrochloride.
What is the SMILES notation for 2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyrimidin-4-amine;chloride;hydrochloride?
The canonical SMILES for 2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyrimidin-4-amine;chloride;hydrochloride is Cc1ncc(C[n+]2ccccc2)c(N)n1.Cl.[Cl-].
What is the InChIKey of 2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyrimidin-4-amine;chloride;hydrochloride?
The InChIKey is KZZRFVMBENAZSP-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13N4.2ClH/c1-9-13-7-10(11(12)14-9)8-15-5-3-2-4-6-15;;/h2-7H,8H2,1H3,(H2,12,13,14);2*1H/q+1;;/p-1.
What are the key properties of 2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyrimidin-4-amine;chloride;hydrochloride?
2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyrimidin-4-amine;chloride;hydrochloride has a molecular weight of 273.17 g/mol, XLogP of -1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyrimidin-4-amine;chloride;hydrochloride is sourced from PubChem (CID 44890109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).