3-bromo-4-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid

C14H13BrN2O4 — CID 102766275

IUPAC3-bromo-4-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
SMILESCOc1nc(C)cc(=O)n1Cc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C14H13BrN2O4/c1-8-5-12(18)17(14(16-8)21-2)7-10-4-3-9(13(19)20)6-11(10)15/h3-6H,7H2,1-2H3,(H,19,20)
InChIKeyOKFNIPWOVJQOEC-UHFFFAOYSA-N
MW353.17 g/mol
LogP2.07
Rot. Bonds4

About 3-bromo-4-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid

3-bromo-4-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid (PubChem CID 102766275) has the molecular formula C14H13BrN2O4 and a molecular weight of 353.17 g/mol. Its IUPAC name is 3-bromo-4-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
PubChem CID102766275
Molecular FormulaC14H13BrN2O4
Molecular Weight353.17 g/mol
Exact Mass352.01
IUPAC Name3-bromo-4-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
SMILESCOc1nc(C)cc(=O)n1Cc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C14H13BrN2O4/c1-8-5-12(18)17(14(16-8)21-2)7-10-4-3-9(13(19)20)6-11(10)15/h3-6H,7H2,1-2H3,(H,19,20)
InChIKeyOKFNIPWOVJQOEC-UHFFFAOYSA-N
XLogP2.07
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid (CID 102766275) is 3-bromo-4-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid is COc1nc(C)cc(=O)n1Cc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid?
The InChIKey is OKFNIPWOVJQOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O4/c1-8-5-12(18)17(14(16-8)21-2)7-10-4-3-9(13(19)20)6-11(10)15/h3-6H,7H2,1-2H3,(H,19,20).
What are the key properties of 3-bromo-4-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid?
3-bromo-4-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid has a molecular weight of 353.17 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 102766275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).