3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid

C8H12N4O3 — CID 136958402

IUPAC3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCC(CC(=O)O)Nc1nc[nH]c(=O)c1N
InChIInChI=1S/C8H12N4O3/c1-4(2-5(13)14)12-7-6(9)8(15)11-3-10-7/h3-4H,2,9H2,1H3,(H,13,14)(H2,10,11,12,15)
InChIKeyIERKDLZGRWFNLA-UHFFFAOYSA-N
MW212.21 g/mol
LogP-0.37
Rot. Bonds4

About 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid

3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (PubChem CID 136958402) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
PubChem CID136958402
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCC(CC(=O)O)Nc1nc[nH]c(=O)c1N
InChIInChI=1S/C8H12N4O3/c1-4(2-5(13)14)12-7-6(9)8(15)11-3-10-7/h3-4H,2,9H2,1H3,(H,13,14)(H2,10,11,12,15)
InChIKeyIERKDLZGRWFNLA-UHFFFAOYSA-N
XLogP-0.37
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (CID 136958402) is 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is CC(CC(=O)O)Nc1nc[nH]c(=O)c1N.
What is the InChIKey of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is IERKDLZGRWFNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-4(2-5(13)14)12-7-6(9)8(15)11-3-10-7/h3-4H,2,9H2,1H3,(H,13,14)(H2,10,11,12,15).
What are the key properties of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 212.21 g/mol, XLogP of -0.37, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 136958402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).