2-methyl-5-[(2-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid

C11H10N2O4 — CID 43477298

IUPAC2-methyl-5-[(2-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid
SMILESCc1oc(Cn2cccnc2=O)cc1C(=O)O
InChIInChI=1S/C11H10N2O4/c1-7-9(10(14)15)5-8(17-7)6-13-4-2-3-12-11(13)16/h2-5H,6H2,1H3,(H,14,15)
InChIKeyAYHQDEHAIOBYBI-UHFFFAOYSA-N
MW234.21 g/mol
LogP0.89
Rot. Bonds3

About 2-methyl-5-[(2-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid

2-methyl-5-[(2-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid (PubChem CID 43477298) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 2-methyl-5-[(2-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[(2-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid
PubChem CID43477298
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name2-methyl-5-[(2-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid
SMILESCc1oc(Cn2cccnc2=O)cc1C(=O)O
InChIInChI=1S/C11H10N2O4/c1-7-9(10(14)15)5-8(17-7)6-13-4-2-3-12-11(13)16/h2-5H,6H2,1H3,(H,14,15)
InChIKeyAYHQDEHAIOBYBI-UHFFFAOYSA-N
XLogP0.89
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[(2-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid (CID 43477298) is 2-methyl-5-[(2-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[(2-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[(2-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid is Cc1oc(Cn2cccnc2=O)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[(2-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid?
The InChIKey is AYHQDEHAIOBYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c1-7-9(10(14)15)5-8(17-7)6-13-4-2-3-12-11(13)16/h2-5H,6H2,1H3,(H,14,15).
What are the key properties of 2-methyl-5-[(2-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid?
2-methyl-5-[(2-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid has a molecular weight of 234.21 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 43477298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).