2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid

C8H11N3O4 — CID 136958429

IUPAC2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
SMILESCOc1c(NC(C)C(=O)O)nc[nH]c1=O
InChIInChI=1S/C8H11N3O4/c1-4(8(13)14)11-6-5(15-2)7(12)10-3-9-6/h3-4H,1-2H3,(H,13,14)(H2,9,10,11,12)
InChIKeyDODGEASXSXJWQU-UHFFFAOYSA-N
MW213.19 g/mol
LogP-0.34
Rot. Bonds4

About 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid

2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid (PubChem CID 136958429) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
PubChem CID136958429
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
SMILESCOc1c(NC(C)C(=O)O)nc[nH]c1=O
InChIInChI=1S/C8H11N3O4/c1-4(8(13)14)11-6-5(15-2)7(12)10-3-9-6/h3-4H,1-2H3,(H,13,14)(H2,9,10,11,12)
InChIKeyDODGEASXSXJWQU-UHFFFAOYSA-N
XLogP-0.34
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid (CID 136958429) is 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid is COc1c(NC(C)C(=O)O)nc[nH]c1=O.
What is the InChIKey of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
The InChIKey is DODGEASXSXJWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-4(8(13)14)11-6-5(15-2)7(12)10-3-9-6/h3-4H,1-2H3,(H,13,14)(H2,9,10,11,12).
What are the key properties of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid?
2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid has a molecular weight of 213.19 g/mol, XLogP of -0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 136958429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).