3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoic acid

C9H13N3O2 — CID 735547

IUPAC3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoic acid
SMILESCc1cc(C)nc(NCCC(=O)O)n1
InChIInChI=1S/C9H13N3O2/c1-6-5-7(2)12-9(11-6)10-4-3-8(13)14/h5H,3-4H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyOVOOMKQEFDAYTF-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.98
Rot. Bonds4

About 3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoic acid

3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoic acid (PubChem CID 735547) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoic acid
PubChem CID735547
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoic acid
SMILESCc1cc(C)nc(NCCC(=O)O)n1
InChIInChI=1S/C9H13N3O2/c1-6-5-7(2)12-9(11-6)10-4-3-8(13)14/h5H,3-4H2,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyOVOOMKQEFDAYTF-UHFFFAOYSA-N
XLogP0.98
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoic acid?
The IUPAC name of 3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoic acid (CID 735547) is 3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoic acid is Cc1cc(C)nc(NCCC(=O)O)n1.
What is the InChIKey of 3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoic acid?
The InChIKey is OVOOMKQEFDAYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-6-5-7(2)12-9(11-6)10-4-3-8(13)14/h5H,3-4H2,1-2H3,(H,13,14)(H,10,11,12).
What are the key properties of 3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoic acid?
3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoic acid has a molecular weight of 195.22 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoic acid is sourced from PubChem (CID 735547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).