3-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid

C8H11N3O3 — CID 136958555

IUPAC3-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
SMILESCN(CCC(=O)O)c1cc(=O)[nH]cn1
InChIInChI=1S/C8H11N3O3/c1-11(3-2-8(13)14)6-4-7(12)10-5-9-6/h4-5H,2-3H2,1H3,(H,13,14)(H,9,10,12)
InChIKeyHEXDAASCOJDOAT-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.32
Rot. Bonds4

About 3-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid

3-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid (PubChem CID 136958555) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 3-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
PubChem CID136958555
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name3-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
SMILESCN(CCC(=O)O)c1cc(=O)[nH]cn1
InChIInChI=1S/C8H11N3O3/c1-11(3-2-8(13)14)6-4-7(12)10-5-9-6/h4-5H,2-3H2,1H3,(H,13,14)(H,9,10,12)
InChIKeyHEXDAASCOJDOAT-UHFFFAOYSA-N
XLogP-0.32
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of 3-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid (CID 136958555) is 3-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid is CN(CCC(=O)O)c1cc(=O)[nH]cn1.
What is the InChIKey of 3-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
The InChIKey is HEXDAASCOJDOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-11(3-2-8(13)14)6-4-7(12)10-5-9-6/h4-5H,2-3H2,1H3,(H,13,14)(H,9,10,12).
What are the key properties of 3-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
3-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid has a molecular weight of 197.19 g/mol, XLogP of -0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 136958555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).