3-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]furan-2-carboxylic acid

C10H8N2O5 — CID 11615603

IUPAC3-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1Cn1c(=O)cc[nH]c1=O
InChIInChI=1S/C10H8N2O5/c13-7-1-3-11-10(16)12(7)5-6-2-4-17-8(6)9(14)15/h1-4H,5H2,(H,11,16)(H,14,15)
InChIKeyBZKPPYYVKJPXDP-UHFFFAOYSA-N
MW236.18 g/mol
LogP-0.12
Rot. Bonds3

About 3-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]furan-2-carboxylic acid

3-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]furan-2-carboxylic acid (PubChem CID 11615603) has the molecular formula C10H8N2O5 and a molecular weight of 236.18 g/mol. Its IUPAC name is 3-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]furan-2-carboxylic acid
PubChem CID11615603
Molecular FormulaC10H8N2O5
Molecular Weight236.18 g/mol
Exact Mass236.04
IUPAC Name3-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1Cn1c(=O)cc[nH]c1=O
InChIInChI=1S/C10H8N2O5/c13-7-1-3-11-10(16)12(7)5-6-2-4-17-8(6)9(14)15/h1-4H,5H2,(H,11,16)(H,14,15)
InChIKeyBZKPPYYVKJPXDP-UHFFFAOYSA-N
XLogP-0.12
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]furan-2-carboxylic acid (CID 11615603) is 3-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]furan-2-carboxylic acid is O=C(O)c1occc1Cn1c(=O)cc[nH]c1=O.
What is the InChIKey of 3-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]furan-2-carboxylic acid?
The InChIKey is BZKPPYYVKJPXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O5/c13-7-1-3-11-10(16)12(7)5-6-2-4-17-8(6)9(14)15/h1-4H,5H2,(H,11,16)(H,14,15).
What are the key properties of 3-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]furan-2-carboxylic acid?
3-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]furan-2-carboxylic acid has a molecular weight of 236.18 g/mol, XLogP of -0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 11615603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).