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

C9H13N3O4 — CID 136958436

IUPAC2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCCC(Nc1nc[nH]c(=O)c1OC)C(=O)O
InChIInChI=1S/C9H13N3O4/c1-3-5(9(14)15)12-7-6(16-2)8(13)11-4-10-7/h4-5H,3H2,1-2H3,(H,14,15)(H2,10,11,12,13)
InChIKeyHOAAXJBLJSIGGR-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.05
Rot. Bonds5

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

2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (PubChem CID 136958436) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
PubChem CID136958436
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCCC(Nc1nc[nH]c(=O)c1OC)C(=O)O
InChIInChI=1S/C9H13N3O4/c1-3-5(9(14)15)12-7-6(16-2)8(13)11-4-10-7/h4-5H,3H2,1-2H3,(H,14,15)(H2,10,11,12,13)
InChIKeyHOAAXJBLJSIGGR-UHFFFAOYSA-N
XLogP0.05
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 ≤ 50.05
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]butanoic acid?
The IUPAC name of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (CID 136958436) is 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is CCC(Nc1nc[nH]c(=O)c1OC)C(=O)O.
What is the InChIKey of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is HOAAXJBLJSIGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-3-5(9(14)15)12-7-6(16-2)8(13)11-4-10-7/h4-5H,3H2,1-2H3,(H,14,15)(H2,10,11,12,13).
What are the key properties of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 227.22 g/mol, XLogP of 0.05, 5 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]butanoic acid is sourced from PubChem (CID 136958436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).