2-(butan-2-ylamino)-4,6-dimethylpyridine-3-carboxylic acid

C12H18N2O2 — CID 60678486

IUPAC2-(butan-2-ylamino)-4,6-dimethylpyridine-3-carboxylic acid
SMILESCCC(C)Nc1nc(C)cc(C)c1C(=O)O
InChIInChI=1S/C12H18N2O2/c1-5-8(3)13-11-10(12(15)16)7(2)6-9(4)14-11/h6,8H,5H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyXBBXMRCNVZJFJQ-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.61
Rot. Bonds4

About 2-(butan-2-ylamino)-4,6-dimethylpyridine-3-carboxylic acid

2-(butan-2-ylamino)-4,6-dimethylpyridine-3-carboxylic acid (PubChem CID 60678486) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-4,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(butan-2-ylamino)-4,6-dimethylpyridine-3-carboxylic acid
PubChem CID60678486
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2-(butan-2-ylamino)-4,6-dimethylpyridine-3-carboxylic acid
SMILESCCC(C)Nc1nc(C)cc(C)c1C(=O)O
InChIInChI=1S/C12H18N2O2/c1-5-8(3)13-11-10(12(15)16)7(2)6-9(4)14-11/h6,8H,5H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyXBBXMRCNVZJFJQ-UHFFFAOYSA-N
XLogP2.61
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylamino)-4,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 2-(butan-2-ylamino)-4,6-dimethylpyridine-3-carboxylic acid (CID 60678486) is 2-(butan-2-ylamino)-4,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(butan-2-ylamino)-4,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(butan-2-ylamino)-4,6-dimethylpyridine-3-carboxylic acid is CCC(C)Nc1nc(C)cc(C)c1C(=O)O.
What is the InChIKey of 2-(butan-2-ylamino)-4,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is XBBXMRCNVZJFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-5-8(3)13-11-10(12(15)16)7(2)6-9(4)14-11/h6,8H,5H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 2-(butan-2-ylamino)-4,6-dimethylpyridine-3-carboxylic acid?
2-(butan-2-ylamino)-4,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 222.29 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylamino)-4,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 60678486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).