3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]furan-2-carboxylic acid

C11H9BrN2O4 — CID 66308953

IUPAC3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]furan-2-carboxylic acid
SMILESCc1ncn(Cc2ccoc2C(=O)O)c(=O)c1Br
InChIInChI=1S/C11H9BrN2O4/c1-6-8(12)10(15)14(5-13-6)4-7-2-3-18-9(7)11(16)17/h2-3,5H,4H2,1H3,(H,16,17)
InChIKeyDTFLHEFSYUUWKE-UHFFFAOYSA-N
MW313.11 g/mol
LogP1.65
Rot. Bonds3

About 3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]furan-2-carboxylic acid

3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]furan-2-carboxylic acid (PubChem CID 66308953) has the molecular formula C11H9BrN2O4 and a molecular weight of 313.11 g/mol. Its IUPAC name is 3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]furan-2-carboxylic acid
PubChem CID66308953
Molecular FormulaC11H9BrN2O4
Molecular Weight313.11 g/mol
Exact Mass311.97
IUPAC Name3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]furan-2-carboxylic acid
SMILESCc1ncn(Cc2ccoc2C(=O)O)c(=O)c1Br
InChIInChI=1S/C11H9BrN2O4/c1-6-8(12)10(15)14(5-13-6)4-7-2-3-18-9(7)11(16)17/h2-3,5H,4H2,1H3,(H,16,17)
InChIKeyDTFLHEFSYUUWKE-UHFFFAOYSA-N
XLogP1.65
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.11
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]furan-2-carboxylic acid (CID 66308953) is 3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]furan-2-carboxylic acid is Cc1ncn(Cc2ccoc2C(=O)O)c(=O)c1Br.
What is the InChIKey of 3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]furan-2-carboxylic acid?
The InChIKey is DTFLHEFSYUUWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O4/c1-6-8(12)10(15)14(5-13-6)4-7-2-3-18-9(7)11(16)17/h2-3,5H,4H2,1H3,(H,16,17).
What are the key properties of 3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]furan-2-carboxylic acid?
3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]furan-2-carboxylic acid has a molecular weight of 313.11 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 66308953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).