[(4,6-dimethylpyrimidin-2-yl)amino] propanoate

C9H13N3O2 — CID 6456063

IUPAC[(4,6-dimethylpyrimidin-2-yl)amino] propanoate
SMILESCCC(=O)ONc1nc(C)cc(C)n1
InChIInChI=1S/C9H13N3O2/c1-4-8(13)14-12-9-10-6(2)5-7(3)11-9/h5H,4H2,1-3H3,(H,10,11,12)
InChIKeyAAIKMAIZEDRXHK-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.37
Rot. Bonds3

About [(4,6-dimethylpyrimidin-2-yl)amino] propanoate

[(4,6-dimethylpyrimidin-2-yl)amino] propanoate (PubChem CID 6456063) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is [(4,6-dimethylpyrimidin-2-yl)amino] propanoate.

Molecular Properties

Compound Name[(4,6-dimethylpyrimidin-2-yl)amino] propanoate
PubChem CID6456063
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name[(4,6-dimethylpyrimidin-2-yl)amino] propanoate
SMILESCCC(=O)ONc1nc(C)cc(C)n1
InChIInChI=1S/C9H13N3O2/c1-4-8(13)14-12-9-10-6(2)5-7(3)11-9/h5H,4H2,1-3H3,(H,10,11,12)
InChIKeyAAIKMAIZEDRXHK-UHFFFAOYSA-N
XLogP1.37
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(4,6-dimethylpyrimidin-2-yl)amino] propanoate 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 [(4,6-dimethylpyrimidin-2-yl)amino] propanoate?
The IUPAC name of [(4,6-dimethylpyrimidin-2-yl)amino] propanoate (CID 6456063) is [(4,6-dimethylpyrimidin-2-yl)amino] propanoate.
What is the SMILES notation for [(4,6-dimethylpyrimidin-2-yl)amino] propanoate?
The canonical SMILES for [(4,6-dimethylpyrimidin-2-yl)amino] propanoate is CCC(=O)ONc1nc(C)cc(C)n1.
What is the InChIKey of [(4,6-dimethylpyrimidin-2-yl)amino] propanoate?
The InChIKey is AAIKMAIZEDRXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-4-8(13)14-12-9-10-6(2)5-7(3)11-9/h5H,4H2,1-3H3,(H,10,11,12).
What are the key properties of [(4,6-dimethylpyrimidin-2-yl)amino] propanoate?
[(4,6-dimethylpyrimidin-2-yl)amino] propanoate has a molecular weight of 195.22 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4,6-dimethylpyrimidin-2-yl)amino] propanoate is sourced from PubChem (CID 6456063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).