5-amino-6-(3-methoxy-3-methylbutoxy)pyridine-2-carboxylic acid

C12H18N2O4 — CID 106666355

IUPAC5-amino-6-(3-methoxy-3-methylbutoxy)pyridine-2-carboxylic acid
SMILESCOC(C)(C)CCOc1nc(C(=O)O)ccc1N
InChIInChI=1S/C12H18N2O4/c1-12(2,17-3)6-7-18-10-8(13)4-5-9(14-10)11(15)16/h4-5H,6-7,13H2,1-3H3,(H,15,16)
InChIKeyZMAXCPAKICUWSH-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.56
Rot. Bonds6

About 5-amino-6-(3-methoxy-3-methylbutoxy)pyridine-2-carboxylic acid

5-amino-6-(3-methoxy-3-methylbutoxy)pyridine-2-carboxylic acid (PubChem CID 106666355) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 5-amino-6-(3-methoxy-3-methylbutoxy)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-amino-6-(3-methoxy-3-methylbutoxy)pyridine-2-carboxylic acid
PubChem CID106666355
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name5-amino-6-(3-methoxy-3-methylbutoxy)pyridine-2-carboxylic acid
SMILESCOC(C)(C)CCOc1nc(C(=O)O)ccc1N
InChIInChI=1S/C12H18N2O4/c1-12(2,17-3)6-7-18-10-8(13)4-5-9(14-10)11(15)16/h4-5H,6-7,13H2,1-3H3,(H,15,16)
InChIKeyZMAXCPAKICUWSH-UHFFFAOYSA-N
XLogP1.56
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(3-methoxy-3-methylbutoxy)pyridine-2-carboxylic acid?
The IUPAC name of 5-amino-6-(3-methoxy-3-methylbutoxy)pyridine-2-carboxylic acid (CID 106666355) is 5-amino-6-(3-methoxy-3-methylbutoxy)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-amino-6-(3-methoxy-3-methylbutoxy)pyridine-2-carboxylic acid?
The canonical SMILES for 5-amino-6-(3-methoxy-3-methylbutoxy)pyridine-2-carboxylic acid is COC(C)(C)CCOc1nc(C(=O)O)ccc1N.
What is the InChIKey of 5-amino-6-(3-methoxy-3-methylbutoxy)pyridine-2-carboxylic acid?
The InChIKey is ZMAXCPAKICUWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-12(2,17-3)6-7-18-10-8(13)4-5-9(14-10)11(15)16/h4-5H,6-7,13H2,1-3H3,(H,15,16).
What are the key properties of 5-amino-6-(3-methoxy-3-methylbutoxy)pyridine-2-carboxylic acid?
5-amino-6-(3-methoxy-3-methylbutoxy)pyridine-2-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(3-methoxy-3-methylbutoxy)pyridine-2-carboxylic acid is sourced from PubChem (CID 106666355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).