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

C8H11N3O3 — CID 136958403

IUPAC3-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCC(CC(=O)O)Nc1cc(=O)[nH]cn1
InChIInChI=1S/C8H11N3O3/c1-5(2-8(13)14)11-6-3-7(12)10-4-9-6/h3-5H,2H2,1H3,(H,13,14)(H2,9,10,11,12)
InChIKeyIVPBERVPMNBCFM-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.05
Rot. Bonds4

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

3-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (PubChem CID 136958403) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 3-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
PubChem CID136958403
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name3-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCC(CC(=O)O)Nc1cc(=O)[nH]cn1
InChIInChI=1S/C8H11N3O3/c1-5(2-8(13)14)11-6-3-7(12)10-4-9-6/h3-5H,2H2,1H3,(H,13,14)(H2,9,10,11,12)
InChIKeyIVPBERVPMNBCFM-UHFFFAOYSA-N
XLogP0.05
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 3-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (CID 136958403) is 3-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 3-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 3-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is CC(CC(=O)O)Nc1cc(=O)[nH]cn1.
What is the InChIKey of 3-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is IVPBERVPMNBCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-5(2-8(13)14)11-6-3-7(12)10-4-9-6/h3-5H,2H2,1H3,(H,13,14)(H2,9,10,11,12).
What are the key properties of 3-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
3-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 197.19 g/mol, XLogP of 0.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 136958403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).