5-(2,4-dibromophenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid

C14H12Br2N2O3 — CID 64718870

IUPAC5-(2,4-dibromophenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(Oc2ccc(Br)cc2Br)c(C(=O)O)n1
InChIInChI=1S/C14H12Br2N2O3/c1-7(2)13-17-6-11(12(18-13)14(19)20)21-10-4-3-8(15)5-9(10)16/h3-7H,1-2H3,(H,19,20)
InChIKeyZZCXMAGUGCNTTK-UHFFFAOYSA-N
MW416.07 g/mol
LogP4.62
Rot. Bonds4

About 5-(2,4-dibromophenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid

5-(2,4-dibromophenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid (PubChem CID 64718870) has the molecular formula C14H12Br2N2O3 and a molecular weight of 416.07 g/mol. Its IUPAC name is 5-(2,4-dibromophenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-(2,4-dibromophenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid
PubChem CID64718870
Molecular FormulaC14H12Br2N2O3
Molecular Weight416.07 g/mol
Exact Mass413.92
IUPAC Name5-(2,4-dibromophenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)c1ncc(Oc2ccc(Br)cc2Br)c(C(=O)O)n1
InChIInChI=1S/C14H12Br2N2O3/c1-7(2)13-17-6-11(12(18-13)14(19)20)21-10-4-3-8(15)5-9(10)16/h3-7H,1-2H3,(H,19,20)
InChIKeyZZCXMAGUGCNTTK-UHFFFAOYSA-N
XLogP4.62
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.07
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,4-dimethylphenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62085766
5-(3,5-dimethylphenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62085770
5-(2-cyanophenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62085939
5-(3-bromoanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 63537974
2-(2,4-dibromophenoxy)-6-methylpyrimidine-4-carboxylic acid
CID 107554951
5-cyclohexyloxy-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62085600
5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid
CID 54758731
5-(2-bromo-5-fluoroanilino)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 107636250
1-[5-(2-bromo-4-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine
CID 62297784
3-(2,4-dibromophenoxy)-2-methylpropanoic acid
CID 43538016
5-bromo-2-(2,5-dibromo-4-methoxyphenoxy)benzoic acid
CID 114896173
4-(4-bromo-2-propan-2-ylphenoxy)-6-methylpyridine-3-carboxylic acid
CID 115401714

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dibromophenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-(2,4-dibromophenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid (CID 64718870) is 5-(2,4-dibromophenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-(2,4-dibromophenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-(2,4-dibromophenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid is CC(C)c1ncc(Oc2ccc(Br)cc2Br)c(C(=O)O)n1.
What is the InChIKey of 5-(2,4-dibromophenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid?
The InChIKey is ZZCXMAGUGCNTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2O3/c1-7(2)13-17-6-11(12(18-13)14(19)20)21-10-4-3-8(15)5-9(10)16/h3-7H,1-2H3,(H,19,20).
What are the key properties of 5-(2,4-dibromophenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid?
5-(2,4-dibromophenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid has a molecular weight of 416.07 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dibromophenoxy)-2-propan-2-ylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 64718870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).