2-[(1-hydroxy-3-methylbutan-2-yl)amino]-4,6-dimethylpyridine-3-carboxylic acid

C13H20N2O3 — CID 79249523

IUPAC2-[(1-hydroxy-3-methylbutan-2-yl)amino]-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(NC(CO)C(C)C)n1
InChIInChI=1S/C13H20N2O3/c1-7(2)10(6-16)15-12-11(13(17)18)8(3)5-9(4)14-12/h5,7,10,16H,6H2,1-4H3,(H,14,15)(H,17,18)
InChIKeyCKSADOJIPPZKKL-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.83
Rot. Bonds5

About 2-[(1-hydroxy-3-methylbutan-2-yl)amino]-4,6-dimethylpyridine-3-carboxylic acid

2-[(1-hydroxy-3-methylbutan-2-yl)amino]-4,6-dimethylpyridine-3-carboxylic acid (PubChem CID 79249523) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[(1-hydroxy-3-methylbutan-2-yl)amino]-4,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(1-hydroxy-3-methylbutan-2-yl)amino]-4,6-dimethylpyridine-3-carboxylic acid
PubChem CID79249523
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-[(1-hydroxy-3-methylbutan-2-yl)amino]-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(NC(CO)C(C)C)n1
InChIInChI=1S/C13H20N2O3/c1-7(2)10(6-16)15-12-11(13(17)18)8(3)5-9(4)14-12/h5,7,10,16H,6H2,1-4H3,(H,14,15)(H,17,18)
InChIKeyCKSADOJIPPZKKL-UHFFFAOYSA-N
XLogP1.83
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-3-methylbutan-2-yl)amino]-4,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 2-[(1-hydroxy-3-methylbutan-2-yl)amino]-4,6-dimethylpyridine-3-carboxylic acid (CID 79249523) is 2-[(1-hydroxy-3-methylbutan-2-yl)amino]-4,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(1-hydroxy-3-methylbutan-2-yl)amino]-4,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[(1-hydroxy-3-methylbutan-2-yl)amino]-4,6-dimethylpyridine-3-carboxylic acid is Cc1cc(C)c(C(=O)O)c(NC(CO)C(C)C)n1.
What is the InChIKey of 2-[(1-hydroxy-3-methylbutan-2-yl)amino]-4,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is CKSADOJIPPZKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-7(2)10(6-16)15-12-11(13(17)18)8(3)5-9(4)14-12/h5,7,10,16H,6H2,1-4H3,(H,14,15)(H,17,18).
What are the key properties of 2-[(1-hydroxy-3-methylbutan-2-yl)amino]-4,6-dimethylpyridine-3-carboxylic acid?
2-[(1-hydroxy-3-methylbutan-2-yl)amino]-4,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-3-methylbutan-2-yl)amino]-4,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 79249523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).