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

C8H11N3O3 — CID 136958432

IUPAC2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCCC(Nc1cc(=O)[nH]cn1)C(=O)O
InChIInChI=1S/C8H11N3O3/c1-2-5(8(13)14)11-6-3-7(12)10-4-9-6/h3-5H,2H2,1H3,(H,13,14)(H2,9,10,11,12)
InChIKeyLUPHXUJKRGFECH-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.05
Rot. Bonds4

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

2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (PubChem CID 136958432) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
PubChem CID136958432
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
SMILESCCC(Nc1cc(=O)[nH]cn1)C(=O)O
InChIInChI=1S/C8H11N3O3/c1-2-5(8(13)14)11-6-3-7(12)10-4-9-6/h3-5H,2H2,1H3,(H,13,14)(H2,9,10,11,12)
InChIKeyLUPHXUJKRGFECH-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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Related Compounds

2-(4-Fluoro-6-oxo-1,6-dihydro-pyrimidin-2-ylamino)-propionic acid
CID 135403532
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid
CID 135468165
(2S)-2-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid
CID 135674882
(2R)-2-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid
CID 135674884
2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]amino]butanoic acid
CID 136388267
3,3,3-trifluoro-2-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136959290
2-[(6-oxo-1H-pyrimidine-4-carbonyl)amino]butanoic acid
CID 140557756
4-(1-hydroxybutan-2-ylamino)-1H-pyrimidin-6-one
CID 136956074
methyl 2-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136956088
methyl 3-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoate
CID 136956438
2-[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]acetic acid
CID 136958334
4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958377

Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of 2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid (CID 136958432) is 2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for 2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for 2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is CCC(Nc1cc(=O)[nH]cn1)C(=O)O.
What is the InChIKey of 2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
The InChIKey is LUPHXUJKRGFECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-2-5(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 2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid?
2-[(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 2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 136958432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).