5-bromo-2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyridine-3-carboxylic acid

C12H17BrN2O3 — CID 106189991

IUPAC5-bromo-2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyridine-3-carboxylic acid
SMILESCC(C)(O)C(C)(C)Nc1ncc(Br)cc1C(=O)O
InChIInChI=1S/C12H17BrN2O3/c1-11(2,12(3,4)18)15-9-8(10(16)17)5-7(13)6-14-9/h5-6,18H,1-4H3,(H,14,15)(H,16,17)
InChIKeyTWPBHSUHBAVWQI-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.50
Rot. Bonds4

About 5-bromo-2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyridine-3-carboxylic acid

5-bromo-2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyridine-3-carboxylic acid (PubChem CID 106189991) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 5-bromo-2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyridine-3-carboxylic acid
PubChem CID106189991
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name5-bromo-2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyridine-3-carboxylic acid
SMILESCC(C)(O)C(C)(C)Nc1ncc(Br)cc1C(=O)O
InChIInChI=1S/C12H17BrN2O3/c1-11(2,12(3,4)18)15-9-8(10(16)17)5-7(13)6-14-9/h5-6,18H,1-4H3,(H,14,15)(H,16,17)
InChIKeyTWPBHSUHBAVWQI-UHFFFAOYSA-N
XLogP2.50
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-bromo-3-methyl-2-pyridinyl)amino]-2,3-dimethylbutan-2-ol
CID 106185086
5-bromo-2-[(1-hydroxy-3-methylpentan-3-yl)amino]pyridine-3-carboxylic acid
CID 114154303
5-bromo-2-[(2-methoxy-2-methylpropyl)amino]pyridine-3-carboxylic acid
CID 104762194
5-bromo-2-(3-hydroxybutylamino)pyridine-3-carboxylic acid
CID 64912935
5-bromo-2-(4-methylpentylamino)pyridine-3-carboxylic acid
CID 63537700
5-bromo-2-[2-(dimethylamino)propylamino]pyridine-3-carboxylic acid
CID 62000794
3-[(3-bromo-5-chloro-2-pyridinyl)amino]-2,3-dimethylbutan-2-ol
CID 106185235
5-bromo-2-[2-[ethyl(methyl)amino]ethylamino]pyridine-3-carboxylic acid
CID 62634793
5-bromo-2-[(1-cyclopropylcyclopropyl)methylamino]pyridine-3-carboxylic acid
CID 114096142
5-bromo-2-(4-methoxybutylamino)pyridine-3-carboxylic acid
CID 62001365
5-bromo-2-[(5-methylfuran-2-yl)methylamino]pyridine-3-carboxylic acid
CID 62524581
5-bromo-2-[4-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CID 63537127

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 5-bromo-2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyridine-3-carboxylic acid (CID 106189991) is 5-bromo-2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-bromo-2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyridine-3-carboxylic acid is CC(C)(O)C(C)(C)Nc1ncc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyridine-3-carboxylic acid?
The InChIKey is TWPBHSUHBAVWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-11(2,12(3,4)18)15-9-8(10(16)17)5-7(13)6-14-9/h5-6,18H,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 5-bromo-2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyridine-3-carboxylic acid?
5-bromo-2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyridine-3-carboxylic acid has a molecular weight of 317.18 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 106189991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).