4-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-4-oxobutanoic acid

C8H9N3O5 — CID 927495

IUPAC4-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H9N3O5/c12-5(1-2-6(13)14)10-4-3-9-8(16)11-7(4)15/h3H,1-2H2,(H,10,12)(H,13,14)(H2,9,11,15,16)
InChIKeyCXDIZLKQXIXIIU-UHFFFAOYSA-N
MW227.18 g/mol
LogP-1.13
Rot. Bonds4

About 4-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-4-oxobutanoic acid

4-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-4-oxobutanoic acid (PubChem CID 927495) has the molecular formula C8H9N3O5 and a molecular weight of 227.18 g/mol. Its IUPAC name is 4-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-4-oxobutanoic acid
PubChem CID927495
Molecular FormulaC8H9N3O5
Molecular Weight227.18 g/mol
Exact Mass227.05
IUPAC Name4-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C8H9N3O5/c12-5(1-2-6(13)14)10-4-3-9-8(16)11-7(4)15/h3H,1-2H2,(H,10,12)(H,13,14)(H2,9,11,15,16)
InChIKeyCXDIZLKQXIXIIU-UHFFFAOYSA-N
XLogP-1.13
TPSA132.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 5-1.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,6-Dioxo-1,3-dihydropyrimidin-4-yl)carbonylamino]butanoic acid
CID 1761612
4-[(2,4-dioxo-1H-pyrimidin-6-yl)methylamino]butanoic acid
CID 313548
4-{[(2,6-Dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)carbonyl]amino}butanoate
CID 1761611
3-[(6-Amino-2,4-dioxo-1-propyl-1,2,3,4-tetrahydropyrimidin-5-yl)(butyl)carbamoyl]propanoic acid
CID 2400440
sodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoic acid
CID 126478514
sodium 4-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]butanoate
CID 163331062
4-((6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)amino)-4-oxobutanoic acid
CID 21794939
(2R)-2-methyl-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]butanoic acid
CID 70215420
(2S)-2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-4-methylselanylbutanoic acid
CID 176148875
4-[(4-Amino-1,3-dibutyl-2,6-dioxopyrimidin-5-yl)amino]-4-oxobutanoic acid
CID 10089485
4-amino-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-oxobutanoic acid
CID 24708139
(2R)-4-amino-2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-oxobutanoic acid
CID 28210663

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-4-oxobutanoic acid (CID 927495) is 4-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 4-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-4-oxobutanoic acid?
The InChIKey is CXDIZLKQXIXIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O5/c12-5(1-2-6(13)14)10-4-3-9-8(16)11-7(4)15/h3H,1-2H2,(H,10,12)(H,13,14)(H2,9,11,15,16).
What are the key properties of 4-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-4-oxobutanoic acid?
4-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-4-oxobutanoic acid has a molecular weight of 227.18 g/mol, XLogP of -1.13, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 927495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).