2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetic acid;2-(1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetic acid

C13H10N4O10 — CID 175123816

IUPAC2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetic acid;2-(1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetic acid
SMILESCn1cc(C(=O)C(=O)O)c(=O)[nH]c1=O.O=C(O)C(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C7H6N2O5.C6H4N2O5/c1-9-2-3(4(10)6(12)13)5(11)8-7(9)14;9-3(5(11)12)2-1-7-6(13)8-4(2)10/h2H,1H3,(H,12,13)(H,8,11,14);1H,(H,11,12)(H2,7,8,10,13)
InChIKeyCZPWOJAOPZYWGL-UHFFFAOYSA-N
MW382.24 g/mol
LogP-3.33
Rot. Bonds4

About 2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetic acid;2-(1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetic acid

2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetic acid;2-(1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetic acid (PubChem CID 175123816) has the molecular formula C13H10N4O10 and a molecular weight of 382.24 g/mol. Its IUPAC name is 2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetic acid;2-(1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetic acid;2-(1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetic acid
PubChem CID175123816
Molecular FormulaC13H10N4O10
Molecular Weight382.24 g/mol
Exact Mass382.04
IUPAC Name2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetic acid;2-(1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetic acid
SMILESCn1cc(C(=O)C(=O)O)c(=O)[nH]c1=O.O=C(O)C(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C7H6N2O5.C6H4N2O5/c1-9-2-3(4(10)6(12)13)5(11)8-7(9)14;9-3(5(11)12)2-1-7-6(13)8-4(2)10/h2H,1H3,(H,12,13)(H,8,11,14);1H,(H,11,12)(H2,7,8,10,13)
InChIKeyCZPWOJAOPZYWGL-UHFFFAOYSA-N
XLogP-3.33
TPSA229.32 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 5-3.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetic acid;2-(1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetic acid?
The IUPAC name of 2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetic acid;2-(1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetic acid (CID 175123816) is 2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetic acid;2-(1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetic acid;2-(1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetic acid;2-(1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetic acid is Cn1cc(C(=O)C(=O)O)c(=O)[nH]c1=O.O=C(O)C(=O)c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetic acid;2-(1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetic acid?
The InChIKey is CZPWOJAOPZYWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O5.C6H4N2O5/c1-9-2-3(4(10)6(12)13)5(11)8-7(9)14;9-3(5(11)12)2-1-7-6(13)8-4(2)10/h2H,1H3,(H,12,13)(H,8,11,14);1H,(H,11,12)(H2,7,8,10,13).
What are the key properties of 2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetic acid;2-(1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetic acid?
2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetic acid;2-(1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetic acid has a molecular weight of 382.24 g/mol, XLogP of -3.33, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetic acid;2-(1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetic acid is sourced from PubChem (CID 175123816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).