bis(2-chloroacetate);bis(4,6-dimethylpyrimidin-1-ium-2-amine)

C16H24Cl2N6O4 — CID 139077621

IUPACbis(2-chloroacetate);bis(4,6-dimethylpyrimidin-1-ium-2-amine)
SMILESCc1cc(C)[nH+]c(N)n1.Cc1cc(C)[nH+]c(N)n1.O=C([O-])CCl.O=C([O-])CCl
InChIInChI=1S/2C6H9N3.2C2H3ClO2/c2*1-4-3-5(2)9-6(7)8-4;2*3-1-2(4)5/h2*3H,1-2H3,(H2,7,8,9);2*1H2,(H,4,5)
InChIKeyYXFBDZYMAAGWFN-UHFFFAOYSA-N
MW435.31 g/mol
LogP-1.86
Rot. Bonds2

About bis(2-chloroacetate);bis(4,6-dimethylpyrimidin-1-ium-2-amine)

bis(2-chloroacetate);bis(4,6-dimethylpyrimidin-1-ium-2-amine) (PubChem CID 139077621) has the molecular formula C16H24Cl2N6O4 and a molecular weight of 435.31 g/mol. Its IUPAC name is bis(2-chloroacetate);bis(4,6-dimethylpyrimidin-1-ium-2-amine).

Molecular Properties

Compound Namebis(2-chloroacetate);bis(4,6-dimethylpyrimidin-1-ium-2-amine)
PubChem CID139077621
Molecular FormulaC16H24Cl2N6O4
Molecular Weight435.31 g/mol
Exact Mass434.12
IUPAC Namebis(2-chloroacetate);bis(4,6-dimethylpyrimidin-1-ium-2-amine)
SMILESCc1cc(C)[nH+]c(N)n1.Cc1cc(C)[nH+]c(N)n1.O=C([O-])CCl.O=C([O-])CCl
InChIInChI=1S/2C6H9N3.2C2H3ClO2/c2*1-4-3-5(2)9-6(7)8-4;2*3-1-2(4)5/h2*3H,1-2H3,(H2,7,8,9);2*1H2,(H,4,5)
InChIKeyYXFBDZYMAAGWFN-UHFFFAOYSA-N
XLogP-1.86
TPSA186.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 5-1.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-chloroacetate);bis(4,6-dimethylpyrimidin-1-ium-2-amine)?
The IUPAC name of bis(2-chloroacetate);bis(4,6-dimethylpyrimidin-1-ium-2-amine) (CID 139077621) is bis(2-chloroacetate);bis(4,6-dimethylpyrimidin-1-ium-2-amine).
What is the SMILES notation for bis(2-chloroacetate);bis(4,6-dimethylpyrimidin-1-ium-2-amine)?
The canonical SMILES for bis(2-chloroacetate);bis(4,6-dimethylpyrimidin-1-ium-2-amine) is Cc1cc(C)[nH+]c(N)n1.Cc1cc(C)[nH+]c(N)n1.O=C([O-])CCl.O=C([O-])CCl.
What is the InChIKey of bis(2-chloroacetate);bis(4,6-dimethylpyrimidin-1-ium-2-amine)?
The InChIKey is YXFBDZYMAAGWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H9N3.2C2H3ClO2/c2*1-4-3-5(2)9-6(7)8-4;2*3-1-2(4)5/h2*3H,1-2H3,(H2,7,8,9);2*1H2,(H,4,5).
What are the key properties of bis(2-chloroacetate);bis(4,6-dimethylpyrimidin-1-ium-2-amine)?
bis(2-chloroacetate);bis(4,6-dimethylpyrimidin-1-ium-2-amine) has a molecular weight of 435.31 g/mol, XLogP of -1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloroacetate);bis(4,6-dimethylpyrimidin-1-ium-2-amine) is sourced from PubChem (CID 139077621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).