5-methyl-4-[(6-oxopyrimidin-1-yl)methyl]furan-2-carboxylic acid

C11H10N2O4 — CID 63770228

IUPAC5-methyl-4-[(6-oxopyrimidin-1-yl)methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1Cn1cnccc1=O
InChIInChI=1S/C11H10N2O4/c1-7-8(4-9(17-7)11(15)16)5-13-6-12-3-2-10(13)14/h2-4,6H,5H2,1H3,(H,15,16)
InChIKeyNQPYLQPFYOWESC-UHFFFAOYSA-N
MW234.21 g/mol
LogP0.89
Rot. Bonds3

About 5-methyl-4-[(6-oxopyrimidin-1-yl)methyl]furan-2-carboxylic acid

5-methyl-4-[(6-oxopyrimidin-1-yl)methyl]furan-2-carboxylic acid (PubChem CID 63770228) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 5-methyl-4-[(6-oxopyrimidin-1-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(6-oxopyrimidin-1-yl)methyl]furan-2-carboxylic acid
PubChem CID63770228
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name5-methyl-4-[(6-oxopyrimidin-1-yl)methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1Cn1cnccc1=O
InChIInChI=1S/C11H10N2O4/c1-7-8(4-9(17-7)11(15)16)5-13-6-12-3-2-10(13)14/h2-4,6H,5H2,1H3,(H,15,16)
InChIKeyNQPYLQPFYOWESC-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 5-methyl-4-[(6-oxopyrimidin-1-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(6-oxopyrimidin-1-yl)methyl]furan-2-carboxylic acid (CID 63770228) is 5-methyl-4-[(6-oxopyrimidin-1-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(6-oxopyrimidin-1-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(6-oxopyrimidin-1-yl)methyl]furan-2-carboxylic acid is Cc1oc(C(=O)O)cc1Cn1cnccc1=O.
What is the InChIKey of 5-methyl-4-[(6-oxopyrimidin-1-yl)methyl]furan-2-carboxylic acid?
The InChIKey is NQPYLQPFYOWESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c1-7-8(4-9(17-7)11(15)16)5-13-6-12-3-2-10(13)14/h2-4,6H,5H2,1H3,(H,15,16).
What are the key properties of 5-methyl-4-[(6-oxopyrimidin-1-yl)methyl]furan-2-carboxylic acid?
5-methyl-4-[(6-oxopyrimidin-1-yl)methyl]furan-2-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 5-methyl-4-[(6-oxopyrimidin-1-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 63770228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).