2-[(3-amino-3-oxopropyl)amino]-4,6-dimethylpyridine-3-carboxylic acid

C11H15N3O3 — CID 54896880

IUPAC2-[(3-amino-3-oxopropyl)amino]-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(NCCC(N)=O)n1
InChIInChI=1S/C11H15N3O3/c1-6-5-7(2)14-10(9(6)11(16)17)13-4-3-8(12)15/h5H,3-4H2,1-2H3,(H2,12,15)(H,13,14)(H,16,17)
InChIKeyQVSFXBAFAZZIOZ-UHFFFAOYSA-N
MW237.26 g/mol
LogP0.68
Rot. Bonds5

About 2-[(3-amino-3-oxopropyl)amino]-4,6-dimethylpyridine-3-carboxylic acid

2-[(3-amino-3-oxopropyl)amino]-4,6-dimethylpyridine-3-carboxylic acid (PubChem CID 54896880) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 2-[(3-amino-3-oxopropyl)amino]-4,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-amino-3-oxopropyl)amino]-4,6-dimethylpyridine-3-carboxylic acid
PubChem CID54896880
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name2-[(3-amino-3-oxopropyl)amino]-4,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(NCCC(N)=O)n1
InChIInChI=1S/C11H15N3O3/c1-6-5-7(2)14-10(9(6)11(16)17)13-4-3-8(12)15/h5H,3-4H2,1-2H3,(H2,12,15)(H,13,14)(H,16,17)
InChIKeyQVSFXBAFAZZIOZ-UHFFFAOYSA-N
XLogP0.68
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(3-amino-3-oxopropyl)amino]-4,6-dimethylpyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-3-oxopropyl)amino]-4,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 2-[(3-amino-3-oxopropyl)amino]-4,6-dimethylpyridine-3-carboxylic acid (CID 54896880) is 2-[(3-amino-3-oxopropyl)amino]-4,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3-amino-3-oxopropyl)amino]-4,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3-amino-3-oxopropyl)amino]-4,6-dimethylpyridine-3-carboxylic acid is Cc1cc(C)c(C(=O)O)c(NCCC(N)=O)n1.
What is the InChIKey of 2-[(3-amino-3-oxopropyl)amino]-4,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is QVSFXBAFAZZIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-6-5-7(2)14-10(9(6)11(16)17)13-4-3-8(12)15/h5H,3-4H2,1-2H3,(H2,12,15)(H,13,14)(H,16,17).
What are the key properties of 2-[(3-amino-3-oxopropyl)amino]-4,6-dimethylpyridine-3-carboxylic acid?
2-[(3-amino-3-oxopropyl)amino]-4,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 237.26 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-3-oxopropyl)amino]-4,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 54896880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).