4-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-methylpyridine-3-carboxylic acid

C12H17N3O3 — CID 106345794

IUPAC4-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-methylpyridine-3-carboxylic acid
SMILESCc1cc(NC(C(N)=O)C(C)C)c(C(=O)O)cn1
InChIInChI=1S/C12H17N3O3/c1-6(2)10(11(13)16)15-9-4-7(3)14-5-8(9)12(17)18/h4-6,10H,1-3H3,(H2,13,16)(H,14,15)(H,17,18)
InChIKeySSDHBPVSQCESRV-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.01
Rot. Bonds5

About 4-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-methylpyridine-3-carboxylic acid

4-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-methylpyridine-3-carboxylic acid (PubChem CID 106345794) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-methylpyridine-3-carboxylic acid
PubChem CID106345794
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name4-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-methylpyridine-3-carboxylic acid
SMILESCc1cc(NC(C(N)=O)C(C)C)c(C(=O)O)cn1
InChIInChI=1S/C12H17N3O3/c1-6(2)10(11(13)16)15-9-4-7(3)14-5-8(9)12(17)18/h4-6,10H,1-3H3,(H2,13,16)(H,14,15)(H,17,18)
InChIKeySSDHBPVSQCESRV-UHFFFAOYSA-N
XLogP1.01
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-cyclopropylethylamino)-6-methylpyridine-3-carboxylic acid
CID 81233057
4-hydrazinyl-6-methylpyridine-3-carboxylic acid
CID 82863432
4-(2,3-dimethylbutylamino)-6-methylpyridine-3-carboxylic acid
CID 81244589
4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-6-methylpyridine-3-carboxylic acid
CID 81233505
3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]pyridine-4-carboxylic acid
CID 106345806
6-methyl-4-[(3-methyl-2-propan-2-ylbutyl)amino]pyridine-3-carboxylic acid
CID 102906554
6-methyl-4-(1-phenylpropan-2-ylamino)pyridine-3-carboxylic acid
CID 81244858
4-(1-ethoxypropan-2-ylamino)-6-methylpyridine-3-carboxylic acid
CID 81243462
4-[1-(4-methoxyphenyl)ethylamino]-6-methylpyridine-3-carboxylic acid
CID 81244192
4-(tert-butylamino)-6-methylpyridine-3-carboxylic acid
CID 81232359
6-methyl-4-[1-(1,3-thiazol-2-yl)propylamino]pyridine-3-carboxylic acid
CID 81244022
4-(3,5-dichloroanilino)-6-methylpyridine-3-carboxylic acid
CID 81233036

Frequently Asked Questions

What is the IUPAC name of 4-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-methylpyridine-3-carboxylic acid?
The IUPAC name of 4-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-methylpyridine-3-carboxylic acid (CID 106345794) is 4-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 4-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-methylpyridine-3-carboxylic acid?
The canonical SMILES for 4-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-methylpyridine-3-carboxylic acid is Cc1cc(NC(C(N)=O)C(C)C)c(C(=O)O)cn1.
What is the InChIKey of 4-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-methylpyridine-3-carboxylic acid?
The InChIKey is SSDHBPVSQCESRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-6(2)10(11(13)16)15-9-4-7(3)14-5-8(9)12(17)18/h4-6,10H,1-3H3,(H2,13,16)(H,14,15)(H,17,18).
What are the key properties of 4-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-methylpyridine-3-carboxylic acid?
4-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-methylpyridine-3-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-6-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 106345794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).