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

C9H13N3O3 — CID 136958575

IUPAC3-[ethyl-(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
SMILESCCN(CCC(=O)O)c1cc(=O)[nH]cn1
InChIInChI=1S/C9H13N3O3/c1-2-12(4-3-9(14)15)7-5-8(13)11-6-10-7/h5-6H,2-4H2,1H3,(H,14,15)(H,10,11,13)
InChIKeyUWEKUAOSPRKZID-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.07
Rot. Bonds5

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

3-[ethyl-(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid (PubChem CID 136958575) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-[ethyl-(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
PubChem CID136958575
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name3-[ethyl-(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
SMILESCCN(CCC(=O)O)c1cc(=O)[nH]cn1
InChIInChI=1S/C9H13N3O3/c1-2-12(4-3-9(14)15)7-5-8(13)11-6-10-7/h5-6H,2-4H2,1H3,(H,14,15)(H,10,11,13)
InChIKeyUWEKUAOSPRKZID-UHFFFAOYSA-N
XLogP0.07
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of 3-[ethyl-(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid (CID 136958575) is 3-[ethyl-(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[ethyl-(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid is CCN(CCC(=O)O)c1cc(=O)[nH]cn1.
What is the InChIKey of 3-[ethyl-(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
The InChIKey is UWEKUAOSPRKZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-2-12(4-3-9(14)15)7-5-8(13)11-6-10-7/h5-6H,2-4H2,1H3,(H,14,15)(H,10,11,13).
What are the key properties of 3-[ethyl-(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
3-[ethyl-(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 136958575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).