2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidine-5-carboxylic acid

C12H7BrCl2N2O3 — CID 107656699

IUPAC2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(Oc2cc(Cl)c(Br)cc2Cl)ncc1C(=O)O
InChIInChI=1S/C12H7BrCl2N2O3/c1-5-6(11(18)19)4-16-12(17-5)20-10-3-8(14)7(13)2-9(10)15/h2-4H,1H3,(H,18,19)
InChIKeyKLIUYAAOKYNYKM-UHFFFAOYSA-N
MW378.01 g/mol
LogP4.34
Rot. Bonds3

About 2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidine-5-carboxylic acid

2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidine-5-carboxylic acid (PubChem CID 107656699) has the molecular formula C12H7BrCl2N2O3 and a molecular weight of 378.01 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidine-5-carboxylic acid
PubChem CID107656699
Molecular FormulaC12H7BrCl2N2O3
Molecular Weight378.01 g/mol
Exact Mass375.90
IUPAC Name2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(Oc2cc(Cl)c(Br)cc2Cl)ncc1C(=O)O
InChIInChI=1S/C12H7BrCl2N2O3/c1-5-6(11(18)19)4-16-12(17-5)20-10-3-8(14)7(13)2-9(10)15/h2-4H,1H3,(H,18,19)
InChIKeyKLIUYAAOKYNYKM-UHFFFAOYSA-N
XLogP4.34
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.01
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidin-5-yl]methanol
CID 107660009
2-(5-chloro-2-methylphenoxy)-4-methylpyrimidine-5-carboxylic acid
CID 83181646
N-[[2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidin-5-yl]methyl]ethanamine
CID 107660821
2-(4-chloro-3,5-dimethylphenoxy)-4-methylpyrimidine-5-carboxylic acid
CID 83181128
2-(2-methoxyphenoxy)-4-methylpyrimidine-5-carboxylic acid
CID 83181861
2-amino-5-(4-bromo-2,5-dichlorophenoxy)-4-fluorobenzoic acid
CID 107659952
4-methyl-2-[(5-methyl-1H-pyrazol-3-yl)oxy]pyrimidine-5-carboxylic acid
CID 83180987
2-(2-acetamidophenoxy)-4-methylpyrimidine-5-carboxylic acid
CID 83178889
4-methyl-2-(3-methylbutan-2-yloxy)pyrimidine-5-carboxylic acid
CID 83181940
4-(4-bromo-2,5-dichlorophenoxy)-6-chloro-2-methylpyrimidine
CID 107657822
2-[(E)-but-2-enoxy]-4-methylpyrimidine-5-carboxylic acid
CID 83181790
2-(cyclopropylmethoxy)-4-methylpyrimidine-5-carboxylic acid
CID 23020305

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidine-5-carboxylic acid (CID 107656699) is 2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidine-5-carboxylic acid is Cc1nc(Oc2cc(Cl)c(Br)cc2Cl)ncc1C(=O)O.
What is the InChIKey of 2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is KLIUYAAOKYNYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrCl2N2O3/c1-5-6(11(18)19)4-16-12(17-5)20-10-3-8(14)7(13)2-9(10)15/h2-4H,1H3,(H,18,19).
What are the key properties of 2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidine-5-carboxylic acid?
2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 378.01 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 107656699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).