3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid

C9H13N3O3 — CID 136958375

IUPAC3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
SMILESCCc1nc(NCCC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C9H13N3O3/c1-2-6-11-7(5-8(13)12-6)10-4-3-9(14)15/h5H,2-4H2,1H3,(H,14,15)(H2,10,11,12,13)
InChIKeyDFXVHFBPEURZPF-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.22
Rot. Bonds5

About 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid

3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid (PubChem CID 136958375) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
PubChem CID136958375
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
SMILESCCc1nc(NCCC(=O)O)cc(=O)[nH]1
InChIInChI=1S/C9H13N3O3/c1-2-6-11-7(5-8(13)12-6)10-4-3-9(14)15/h5H,2-4H2,1H3,(H,14,15)(H2,10,11,12,13)
InChIKeyDFXVHFBPEURZPF-UHFFFAOYSA-N
XLogP0.22
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid (CID 136958375) is 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid is CCc1nc(NCCC(=O)O)cc(=O)[nH]1.
What is the InChIKey of 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
The InChIKey is DFXVHFBPEURZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-2-6-11-7(5-8(13)12-6)10-4-3-9(14)15/h5H,2-4H2,1H3,(H,14,15)(H2,10,11,12,13).
What are the key properties of 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 136958375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).