4-[(3-bromophenoxy)methyl]pyrimidine-5-carboxylic acid

C12H9BrN2O3 — CID 102973498

IUPAC4-[(3-bromophenoxy)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1COc1cccc(Br)c1
InChIInChI=1S/C12H9BrN2O3/c13-8-2-1-3-9(4-8)18-6-11-10(12(16)17)5-14-7-15-11/h1-5,7H,6H2,(H,16,17)
InChIKeyBMRZQFXCNYZITQ-UHFFFAOYSA-N
MW309.12 g/mol
LogP2.52
Rot. Bonds4

About 4-[(3-bromophenoxy)methyl]pyrimidine-5-carboxylic acid

4-[(3-bromophenoxy)methyl]pyrimidine-5-carboxylic acid (PubChem CID 102973498) has the molecular formula C12H9BrN2O3 and a molecular weight of 309.12 g/mol. Its IUPAC name is 4-[(3-bromophenoxy)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3-bromophenoxy)methyl]pyrimidine-5-carboxylic acid
PubChem CID102973498
Molecular FormulaC12H9BrN2O3
Molecular Weight309.12 g/mol
Exact Mass307.98
IUPAC Name4-[(3-bromophenoxy)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1COc1cccc(Br)c1
InChIInChI=1S/C12H9BrN2O3/c13-8-2-1-3-9(4-8)18-6-11-10(12(16)17)5-14-7-15-11/h1-5,7H,6H2,(H,16,17)
InChIKeyBMRZQFXCNYZITQ-UHFFFAOYSA-N
XLogP2.52
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-iodophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973591
4-[(4-methylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973523
4-[(3,5-difluorophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973648
4-[(4-ethoxyphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973475
4-[(3,5-dimethylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973493
4-(2,3-dihydro-1H-inden-5-yloxymethyl)pyrimidine-5-carboxylic acid
CID 102973562
5-[(3-bromophenoxy)methyl]-1,2-oxazole-4-carboxylic acid
CID 117217446
4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 90787660
5-[(3-bromophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116629524
4-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973672
4-[(3-methyl-4-nitrophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973511
4-[(3-bromophenoxy)methyl]-1,2-oxazole-5-carboxylic acid
CID 117216265

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenoxy)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(3-bromophenoxy)methyl]pyrimidine-5-carboxylic acid (CID 102973498) is 4-[(3-bromophenoxy)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(3-bromophenoxy)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(3-bromophenoxy)methyl]pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1COc1cccc(Br)c1.
What is the InChIKey of 4-[(3-bromophenoxy)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is BMRZQFXCNYZITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O3/c13-8-2-1-3-9(4-8)18-6-11-10(12(16)17)5-14-7-15-11/h1-5,7H,6H2,(H,16,17).
What are the key properties of 4-[(3-bromophenoxy)methyl]pyrimidine-5-carboxylic acid?
4-[(3-bromophenoxy)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 309.12 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenoxy)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102973498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).