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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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).