2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid

C13H11BrN2O3 — CID 66309852

IUPAC2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
SMILESCc1ncc(Br)c(=O)n1Cc1ccccc1C(=O)O
InChIInChI=1S/C13H11BrN2O3/c1-8-15-6-11(14)12(17)16(8)7-9-4-2-3-5-10(9)13(18)19/h2-6H,7H2,1H3,(H,18,19)
InChIKeyKXFPVFHQXOYQMD-UHFFFAOYSA-N
MW323.15 g/mol
LogP2.06
Rot. Bonds3

About 2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid

2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid (PubChem CID 66309852) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is 2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
PubChem CID66309852
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
SMILESCc1ncc(Br)c(=O)n1Cc1ccccc1C(=O)O
InChIInChI=1S/C13H11BrN2O3/c1-8-15-6-11(14)12(17)16(8)7-9-4-2-3-5-10(9)13(18)19/h2-6H,7H2,1H3,(H,18,19)
InChIKeyKXFPVFHQXOYQMD-UHFFFAOYSA-N
XLogP2.06
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid?
The IUPAC name of 2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid (CID 66309852) is 2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid is Cc1ncc(Br)c(=O)n1Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid?
The InChIKey is KXFPVFHQXOYQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c1-8-15-6-11(14)12(17)16(8)7-9-4-2-3-5-10(9)13(18)19/h2-6H,7H2,1H3,(H,18,19).
What are the key properties of 2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid?
2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid has a molecular weight of 323.15 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 66309852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).