4-(1-methoxypropan-2-ylamino)-2,6-dimethylpyridine-3-carboxylic acid

C12H18N2O3 — CID 81052577

IUPAC4-(1-methoxypropan-2-ylamino)-2,6-dimethylpyridine-3-carboxylic acid
SMILESCOCC(C)Nc1cc(C)nc(C)c1C(=O)O
InChIInChI=1S/C12H18N2O3/c1-7-5-10(14-8(2)6-17-4)11(12(15)16)9(3)13-7/h5,8H,6H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyOBKSXJNGWDAVHH-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.84
Rot. Bonds5

About 4-(1-methoxypropan-2-ylamino)-2,6-dimethylpyridine-3-carboxylic acid

4-(1-methoxypropan-2-ylamino)-2,6-dimethylpyridine-3-carboxylic acid (PubChem CID 81052577) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-(1-methoxypropan-2-ylamino)-2,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(1-methoxypropan-2-ylamino)-2,6-dimethylpyridine-3-carboxylic acid
PubChem CID81052577
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name4-(1-methoxypropan-2-ylamino)-2,6-dimethylpyridine-3-carboxylic acid
SMILESCOCC(C)Nc1cc(C)nc(C)c1C(=O)O
InChIInChI=1S/C12H18N2O3/c1-7-5-10(14-8(2)6-17-4)11(12(15)16)9(3)13-7/h5,8H,6H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyOBKSXJNGWDAVHH-UHFFFAOYSA-N
XLogP1.84
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methoxypropan-2-ylamino)-2,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 4-(1-methoxypropan-2-ylamino)-2,6-dimethylpyridine-3-carboxylic acid (CID 81052577) is 4-(1-methoxypropan-2-ylamino)-2,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 4-(1-methoxypropan-2-ylamino)-2,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 4-(1-methoxypropan-2-ylamino)-2,6-dimethylpyridine-3-carboxylic acid is COCC(C)Nc1cc(C)nc(C)c1C(=O)O.
What is the InChIKey of 4-(1-methoxypropan-2-ylamino)-2,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is OBKSXJNGWDAVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-7-5-10(14-8(2)6-17-4)11(12(15)16)9(3)13-7/h5,8H,6H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 4-(1-methoxypropan-2-ylamino)-2,6-dimethylpyridine-3-carboxylic acid?
4-(1-methoxypropan-2-ylamino)-2,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methoxypropan-2-ylamino)-2,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 81052577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).