(2-amino-4,6-dimethylpyrimidin-1-ium-1-yl) 2-chloroacetate

C8H11ClN3O2+ — CID 91221918

IUPAC(2-amino-4,6-dimethylpyrimidin-1-ium-1-yl) 2-chloroacetate
SMILESCc1cc(C)[n+](OC(=O)CCl)c(N)n1
InChIInChI=1S/C8H10ClN3O2/c1-5-3-6(2)12(8(10)11-5)14-7(13)4-9/h3,10H,4H2,1-2H3/p+1
InChIKeyWPQHEWOOJHLPHW-UHFFFAOYSA-O
MW216.65 g/mol
LogP-0.24
Rot. Bonds2

About (2-amino-4,6-dimethylpyrimidin-1-ium-1-yl) 2-chloroacetate

(2-amino-4,6-dimethylpyrimidin-1-ium-1-yl) 2-chloroacetate (PubChem CID 91221918) has the molecular formula C8H11ClN3O2+ and a molecular weight of 216.65 g/mol. Its IUPAC name is (2-amino-4,6-dimethylpyrimidin-1-ium-1-yl) 2-chloroacetate.

Molecular Properties

Compound Name(2-amino-4,6-dimethylpyrimidin-1-ium-1-yl) 2-chloroacetate
PubChem CID91221918
Molecular FormulaC8H11ClN3O2+
Molecular Weight216.65 g/mol
Exact Mass216.05
IUPAC Name(2-amino-4,6-dimethylpyrimidin-1-ium-1-yl) 2-chloroacetate
SMILESCc1cc(C)[n+](OC(=O)CCl)c(N)n1
InChIInChI=1S/C8H10ClN3O2/c1-5-3-6(2)12(8(10)11-5)14-7(13)4-9/h3,10H,4H2,1-2H3/p+1
InChIKeyWPQHEWOOJHLPHW-UHFFFAOYSA-O
XLogP-0.24
TPSA69.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.65
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,6-dimethylpyrimidin-1-ium-1,2-diamine
CID 22220794
bis(2-chloroacetate);bis(4,6-dimethylpyrimidin-1-ium-2-amine)
CID 139077621
ethyl 2-chloroacetate
CID 7751
diethyl 2-(2,6-dimethyl-4-pyridinyl)propanedioate
CID 175006803
ethyl 2-amino-6-(chloromethyl)-4-(difluoromethyl)pyridine-3-carboxylate
CID 134675365
ethyl 2-[4-(chloromethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134663450
ethyl 2-[3-(chloromethyl)-4-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134681211
ethyl 2-[2-(difluoromethyl)-3-iodo-6-methyl-4-pyridinyl]acetate
CID 133101161
2-chloro-N-(4,6-dimethyl-2-pyridinyl)acetamide
CID 4199160
diethyl 2-amino-6-ethylpyridine-3,4-dicarboxylate
CID 162343069
diethyl 2-[(2,6-dimethyl-4-pyridinyl)methyl]butanedioate
CID 14982438
methyl 2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetate
CID 37192190

Frequently Asked Questions

What is the IUPAC name of (2-amino-4,6-dimethylpyrimidin-1-ium-1-yl) 2-chloroacetate?
The IUPAC name of (2-amino-4,6-dimethylpyrimidin-1-ium-1-yl) 2-chloroacetate (CID 91221918) is (2-amino-4,6-dimethylpyrimidin-1-ium-1-yl) 2-chloroacetate.
What is the SMILES notation for (2-amino-4,6-dimethylpyrimidin-1-ium-1-yl) 2-chloroacetate?
The canonical SMILES for (2-amino-4,6-dimethylpyrimidin-1-ium-1-yl) 2-chloroacetate is Cc1cc(C)[n+](OC(=O)CCl)c(N)n1.
What is the InChIKey of (2-amino-4,6-dimethylpyrimidin-1-ium-1-yl) 2-chloroacetate?
The InChIKey is WPQHEWOOJHLPHW-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H10ClN3O2/c1-5-3-6(2)12(8(10)11-5)14-7(13)4-9/h3,10H,4H2,1-2H3/p+1.
What are the key properties of (2-amino-4,6-dimethylpyrimidin-1-ium-1-yl) 2-chloroacetate?
(2-amino-4,6-dimethylpyrimidin-1-ium-1-yl) 2-chloroacetate has a molecular weight of 216.65 g/mol, XLogP of -0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4,6-dimethylpyrimidin-1-ium-1-yl) 2-chloroacetate is sourced from PubChem (CID 91221918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).