4-(2,4-dioxo-5,6-dihydro-1H-furo[2,3-d]pyrimidin-6-yl)benzoic acid

C13H10N2O5 — CID 155902859

IUPAC4-(2,4-dioxo-5,6-dihydro-1H-furo[2,3-d]pyrimidin-6-yl)benzoic acid
SMILESO=C(O)c1ccc(C2Cc3c([nH]c(=O)[nH]c3=O)O2)cc1
InChIInChI=1S/C13H10N2O5/c16-10-8-5-9(20-11(8)15-13(19)14-10)6-1-3-7(4-2-6)12(17)18/h1-4,9H,5H2,(H,17,18)(H2,14,15,16,19)
InChIKeyQTXJRPFDCNVRED-UHFFFAOYSA-N
MW274.23 g/mol
LogP0.44
Rot. Bonds2

About 4-(2,4-dioxo-5,6-dihydro-1H-furo[2,3-d]pyrimidin-6-yl)benzoic acid

4-(2,4-dioxo-5,6-dihydro-1H-furo[2,3-d]pyrimidin-6-yl)benzoic acid (PubChem CID 155902859) has the molecular formula C13H10N2O5 and a molecular weight of 274.23 g/mol. Its IUPAC name is 4-(2,4-dioxo-5,6-dihydro-1H-furo[2,3-d]pyrimidin-6-yl)benzoic acid.

Molecular Properties

Compound Name4-(2,4-dioxo-5,6-dihydro-1H-furo[2,3-d]pyrimidin-6-yl)benzoic acid
PubChem CID155902859
Molecular FormulaC13H10N2O5
Molecular Weight274.23 g/mol
Exact Mass274.06
IUPAC Name4-(2,4-dioxo-5,6-dihydro-1H-furo[2,3-d]pyrimidin-6-yl)benzoic acid
SMILESO=C(O)c1ccc(C2Cc3c([nH]c(=O)[nH]c3=O)O2)cc1
InChIInChI=1S/C13H10N2O5/c16-10-8-5-9(20-11(8)15-13(19)14-10)6-1-3-7(4-2-6)12(17)18/h1-4,9H,5H2,(H,17,18)(H2,14,15,16,19)
InChIKeyQTXJRPFDCNVRED-UHFFFAOYSA-N
XLogP0.44
TPSA112.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dioxo-5,6-dihydro-1H-furo[2,3-d]pyrimidin-6-yl)benzoic acid?
The IUPAC name of 4-(2,4-dioxo-5,6-dihydro-1H-furo[2,3-d]pyrimidin-6-yl)benzoic acid (CID 155902859) is 4-(2,4-dioxo-5,6-dihydro-1H-furo[2,3-d]pyrimidin-6-yl)benzoic acid.
What is the SMILES notation for 4-(2,4-dioxo-5,6-dihydro-1H-furo[2,3-d]pyrimidin-6-yl)benzoic acid?
The canonical SMILES for 4-(2,4-dioxo-5,6-dihydro-1H-furo[2,3-d]pyrimidin-6-yl)benzoic acid is O=C(O)c1ccc(C2Cc3c([nH]c(=O)[nH]c3=O)O2)cc1.
What is the InChIKey of 4-(2,4-dioxo-5,6-dihydro-1H-furo[2,3-d]pyrimidin-6-yl)benzoic acid?
The InChIKey is QTXJRPFDCNVRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5/c16-10-8-5-9(20-11(8)15-13(19)14-10)6-1-3-7(4-2-6)12(17)18/h1-4,9H,5H2,(H,17,18)(H2,14,15,16,19).
What are the key properties of 4-(2,4-dioxo-5,6-dihydro-1H-furo[2,3-d]pyrimidin-6-yl)benzoic acid?
4-(2,4-dioxo-5,6-dihydro-1H-furo[2,3-d]pyrimidin-6-yl)benzoic acid has a molecular weight of 274.23 g/mol, XLogP of 0.44, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dioxo-5,6-dihydro-1H-furo[2,3-d]pyrimidin-6-yl)benzoic acid is sourced from PubChem (CID 155902859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).