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

C8H11N3O3 — CID 136958377

IUPAC4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESO=C(O)CCCNc1cc(=O)[nH]cn1
InChIInChI=1S/C8H11N3O3/c12-7-4-6(10-5-11-7)9-3-1-2-8(13)14/h4-5H,1-3H2,(H,13,14)(H2,9,10,11,12)
InChIKeyCJGZHOOVBUJMGP-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.05
Rot. Bonds5

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

4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (PubChem CID 136958377) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
PubChem CID136958377
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESO=C(O)CCCNc1cc(=O)[nH]cn1
InChIInChI=1S/C8H11N3O3/c12-7-4-6(10-5-11-7)9-3-1-2-8(13)14/h4-5H,1-3H2,(H,13,14)(H2,9,10,11,12)
InChIKeyCJGZHOOVBUJMGP-UHFFFAOYSA-N
XLogP0.05
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]butanoic acid
CID 135721712
4-oxo-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136058548
4-(4-hydroxybutylamino)-1H-pyrimidin-6-one
CID 136772474
1-(6-Oxo-1,6-dihydropyrimidin-4-yl)piperidine-4-carboxylic acid
CID 136854288
4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanamide
CID 136956166
ethyl 4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoate
CID 136956743
6-[(6-oxo-1H-pyrimidin-4-yl)amino]hexanoic acid
CID 136958357
3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958370
4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958376
4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958380
4-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958382
4-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958396

Frequently Asked Questions

What is the IUPAC name of 4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (CID 136958377) is 4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is O=C(O)CCCNc1cc(=O)[nH]cn1.
What is the InChIKey of 4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is CJGZHOOVBUJMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c12-7-4-6(10-5-11-7)9-3-1-2-8(13)14/h4-5H,1-3H2,(H,13,14)(H2,9,10,11,12).
What are the key properties of 4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 197.19 g/mol, XLogP of 0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 136958377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).