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

C8H11N3O4 — CID 136959360

IUPAC3-methoxy-2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
SMILESCOCC(Nc1cc(=O)[nH]cn1)C(=O)O
InChIInChI=1S/C8H11N3O4/c1-15-3-5(8(13)14)11-6-2-7(12)10-4-9-6/h2,4-5H,3H2,1H3,(H,13,14)(H2,9,10,11,12)
InChIKeyKRINMZUGCFWDMS-UHFFFAOYSA-N
MW213.19 g/mol
LogP-0.72
Rot. Bonds5

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

3-methoxy-2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid (PubChem CID 136959360) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 3-methoxy-2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
PubChem CID136959360
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name3-methoxy-2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
SMILESCOCC(Nc1cc(=O)[nH]cn1)C(=O)O
InChIInChI=1S/C8H11N3O4/c1-15-3-5(8(13)14)11-6-2-7(12)10-4-9-6/h2,4-5H,3H2,1H3,(H,13,14)(H2,9,10,11,12)
InChIKeyKRINMZUGCFWDMS-UHFFFAOYSA-N
XLogP-0.72
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of 3-methoxy-2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid (CID 136959360) is 3-methoxy-2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for 3-methoxy-2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid is COCC(Nc1cc(=O)[nH]cn1)C(=O)O.
What is the InChIKey of 3-methoxy-2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
The InChIKey is KRINMZUGCFWDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-15-3-5(8(13)14)11-6-2-7(12)10-4-9-6/h2,4-5H,3H2,1H3,(H,13,14)(H2,9,10,11,12).
What are the key properties of 3-methoxy-2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
3-methoxy-2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid has a molecular weight of 213.19 g/mol, XLogP of -0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 136959360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).