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

C9H13N3O4 — CID 136959363

IUPAC3-methoxy-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
SMILESCOCC(Nc1cc(=O)[nH]c(C)n1)C(=O)O
InChIInChI=1S/C9H13N3O4/c1-5-10-7(3-8(13)11-5)12-6(4-16-2)9(14)15/h3,6H,4H2,1-2H3,(H,14,15)(H2,10,11,12,13)
InChIKeyZONFYJWWQSIMAF-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.41
Rot. Bonds5

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

3-methoxy-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid (PubChem CID 136959363) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 3-methoxy-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
PubChem CID136959363
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name3-methoxy-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
SMILESCOCC(Nc1cc(=O)[nH]c(C)n1)C(=O)O
InChIInChI=1S/C9H13N3O4/c1-5-10-7(3-8(13)11-5)12-6(4-16-2)9(14)15/h3,6H,4H2,1-2H3,(H,14,15)(H2,10,11,12,13)
InChIKeyZONFYJWWQSIMAF-UHFFFAOYSA-N
XLogP-0.41
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of 3-methoxy-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid (CID 136959363) is 3-methoxy-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for 3-methoxy-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid is COCC(Nc1cc(=O)[nH]c(C)n1)C(=O)O.
What is the InChIKey of 3-methoxy-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
The InChIKey is ZONFYJWWQSIMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-5-10-7(3-8(13)11-5)12-6(4-16-2)9(14)15/h3,6H,4H2,1-2H3,(H,14,15)(H2,10,11,12,13).
What are the key properties of 3-methoxy-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
3-methoxy-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid has a molecular weight of 227.22 g/mol, XLogP of -0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 136959363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).