2-(4-bromo-3-methylphenoxy)-6-methylpyrimidine-4-carboxylic acid

C13H11BrN2O3 — CID 107555013

IUPAC2-(4-bromo-3-methylphenoxy)-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(Oc2ccc(Br)c(C)c2)n1
InChIInChI=1S/C13H11BrN2O3/c1-7-5-9(3-4-10(7)14)19-13-15-8(2)6-11(16-13)12(17)18/h3-6H,1-2H3,(H,17,18)
InChIKeyJYMGUTHTTDFKBF-UHFFFAOYSA-N
MW323.15 g/mol
LogP3.35
Rot. Bonds3

About 2-(4-bromo-3-methylphenoxy)-6-methylpyrimidine-4-carboxylic acid

2-(4-bromo-3-methylphenoxy)-6-methylpyrimidine-4-carboxylic acid (PubChem CID 107555013) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenoxy)-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenoxy)-6-methylpyrimidine-4-carboxylic acid
PubChem CID107555013
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name2-(4-bromo-3-methylphenoxy)-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(Oc2ccc(Br)c(C)c2)n1
InChIInChI=1S/C13H11BrN2O3/c1-7-5-9(3-4-10(7)14)19-13-15-8(2)6-11(16-13)12(17)18/h3-6H,1-2H3,(H,17,18)
InChIKeyJYMGUTHTTDFKBF-UHFFFAOYSA-N
XLogP3.35
TPSA72.31 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 ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromophenoxy)-6-methylpyrimidine-4-carboxylic acid
CID 107554676
6-methyl-2-(3-methyl-4-propan-2-ylphenoxy)pyrimidine-4-carboxylic acid
CID 107554670
2-(2,4-dibromophenoxy)-6-methylpyrimidine-4-carboxylic acid
CID 107554951
2-[(5-bromo-3-pyridinyl)oxy]-6-methylpyrimidine-4-carboxylic acid
CID 107554945
2-(3-bromo-5-fluorophenoxy)-6-methylpyrimidine-4-carboxylic acid
CID 107554983
2-[4-(2-hydroxyethyl)phenoxy]-6-methylpyrimidine-4-carboxylic acid
CID 107710034
6-methyl-2-(3-nitrophenoxy)pyrimidine-4-carboxylic acid
CID 107554866
2-(4-bromo-3-methylphenoxy)-4,6-dimethoxypyrimidine
CID 83140189
2-(4-chloro-2,6-dimethylphenoxy)-6-methylpyrimidine-4-carboxylic acid
CID 107554750
6-methyl-2-propan-2-yloxypyrimidine-4-carboxylic acid
CID 55269383
2-(4-bromo-3-fluorophenoxy)-6-methylpyrimidine-4-carbothioamide
CID 107548668
2-amino-5-(4-bromo-3-methylphenoxy)benzoic acid
CID 83134573

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenoxy)-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-(4-bromo-3-methylphenoxy)-6-methylpyrimidine-4-carboxylic acid (CID 107555013) is 2-(4-bromo-3-methylphenoxy)-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(4-bromo-3-methylphenoxy)-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(4-bromo-3-methylphenoxy)-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(Oc2ccc(Br)c(C)c2)n1.
What is the InChIKey of 2-(4-bromo-3-methylphenoxy)-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is JYMGUTHTTDFKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c1-7-5-9(3-4-10(7)14)19-13-15-8(2)6-11(16-13)12(17)18/h3-6H,1-2H3,(H,17,18).
What are the key properties of 2-(4-bromo-3-methylphenoxy)-6-methylpyrimidine-4-carboxylic acid?
2-(4-bromo-3-methylphenoxy)-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 323.15 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenoxy)-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 107555013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).