3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid

C9H13N3O4 — CID 136958559

IUPAC3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid
SMILESCOc1c(N(C)CCC(=O)O)nc[nH]c1=O
InChIInChI=1S/C9H13N3O4/c1-12(4-3-6(13)14)8-7(16-2)9(15)11-5-10-8/h5H,3-4H2,1-2H3,(H,13,14)(H,10,11,15)
InChIKeyLMTPIIVNQOGRGG-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.31
Rot. Bonds5

About 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid

3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid (PubChem CID 136958559) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid
PubChem CID136958559
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid
SMILESCOc1c(N(C)CCC(=O)O)nc[nH]c1=O
InChIInChI=1S/C9H13N3O4/c1-12(4-3-6(13)14)8-7(16-2)9(15)11-5-10-8/h5H,3-4H2,1-2H3,(H,13,14)(H,10,11,15)
InChIKeyLMTPIIVNQOGRGG-UHFFFAOYSA-N
XLogP-0.31
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid?
The IUPAC name of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid (CID 136958559) is 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid is COc1c(N(C)CCC(=O)O)nc[nH]c1=O.
What is the InChIKey of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid?
The InChIKey is LMTPIIVNQOGRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-12(4-3-6(13)14)8-7(16-2)9(15)11-5-10-8/h5H,3-4H2,1-2H3,(H,13,14)(H,10,11,15).
What are the key properties of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid?
3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid has a molecular weight of 227.22 g/mol, XLogP of -0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid is sourced from PubChem (CID 136958559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).