4-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrimidine-5-carboxylic acid

C13H10Br2N2O4 — CID 102973672

IUPAC4-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrimidine-5-carboxylic acid
SMILESCOc1cc(Br)c(OCc2ncncc2C(=O)O)cc1Br
InChIInChI=1S/C13H10Br2N2O4/c1-20-11-2-9(15)12(3-8(11)14)21-5-10-7(13(18)19)4-16-6-17-10/h2-4,6H,5H2,1H3,(H,18,19)
InChIKeyFOFRAZHDCGTCBU-UHFFFAOYSA-N
MW418.04 g/mol
LogP3.29
Rot. Bonds5

About 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrimidine-5-carboxylic acid

4-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrimidine-5-carboxylic acid (PubChem CID 102973672) has the molecular formula C13H10Br2N2O4 and a molecular weight of 418.04 g/mol. Its IUPAC name is 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrimidine-5-carboxylic acid
PubChem CID102973672
Molecular FormulaC13H10Br2N2O4
Molecular Weight418.04 g/mol
Exact Mass415.90
IUPAC Name4-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrimidine-5-carboxylic acid
SMILESCOc1cc(Br)c(OCc2ncncc2C(=O)O)cc1Br
InChIInChI=1S/C13H10Br2N2O4/c1-20-11-2-9(15)12(3-8(11)14)21-5-10-7(13(18)19)4-16-6-17-10/h2-4,6H,5H2,1H3,(H,18,19)
InChIKeyFOFRAZHDCGTCBU-UHFFFAOYSA-N
XLogP3.29
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.04
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 90787660
5-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116629806
4-[(3,5-dimethylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973493
4-[(3-bromophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973498
4-[(5-bromo-2-methoxyanilino)methyl]pyrimidine-5-carboxylic acid
CID 103247624
4-[(5-methyl-2-propan-2-ylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973485
4-[(4-ethoxyphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973475
4-[(4-methylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973523
2-[(2,5-dibromo-4-methoxyphenoxy)methyl]furan-3-carboxylic acid
CID 79416307
4-(propoxymethyl)pyrimidine-5-carboxylic acid
CID 102973610
4-[(2,5-dimethoxyanilino)methyl]pyrimidine-5-carboxylic acid
CID 103233124
4-[(3-iodophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973591

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrimidine-5-carboxylic acid (CID 102973672) is 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrimidine-5-carboxylic acid is COc1cc(Br)c(OCc2ncncc2C(=O)O)cc1Br.
What is the InChIKey of 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is FOFRAZHDCGTCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2N2O4/c1-20-11-2-9(15)12(3-8(11)14)21-5-10-7(13(18)19)4-16-6-17-10/h2-4,6H,5H2,1H3,(H,18,19).
What are the key properties of 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrimidine-5-carboxylic acid?
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 418.04 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102973672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).