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

C11H9BrN2O4 — CID 66307957

IUPAC5-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid
SMILESCc1ncc(Br)c(=O)n1Cc1cc(C(=O)O)co1
InChIInChI=1S/C11H9BrN2O4/c1-6-13-3-9(12)10(15)14(6)4-8-2-7(5-18-8)11(16)17/h2-3,5H,4H2,1H3,(H,16,17)
InChIKeyCXRPAEMKKMJQNH-UHFFFAOYSA-N
MW313.11 g/mol
LogP1.65
Rot. Bonds3

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

5-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid (PubChem CID 66307957) has the molecular formula C11H9BrN2O4 and a molecular weight of 313.11 g/mol. Its IUPAC name is 5-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid
PubChem CID66307957
Molecular FormulaC11H9BrN2O4
Molecular Weight313.11 g/mol
Exact Mass311.97
IUPAC Name5-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid
SMILESCc1ncc(Br)c(=O)n1Cc1cc(C(=O)O)co1
InChIInChI=1S/C11H9BrN2O4/c1-6-13-3-9(12)10(15)14(6)4-8-2-7(5-18-8)11(16)17/h2-3,5H,4H2,1H3,(H,16,17)
InChIKeyCXRPAEMKKMJQNH-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 5-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid (CID 66307957) is 5-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid is Cc1ncc(Br)c(=O)n1Cc1cc(C(=O)O)co1.
What is the InChIKey of 5-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid?
The InChIKey is CXRPAEMKKMJQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O4/c1-6-13-3-9(12)10(15)14(6)4-8-2-7(5-18-8)11(16)17/h2-3,5H,4H2,1H3,(H,16,17).
What are the key properties of 5-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid?
5-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]furan-3-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 5-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 66307957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).