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

C12H9IN2O3 — CID 102973591

IUPAC4-[(3-iodophenoxy)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1COc1cccc(I)c1
InChIInChI=1S/C12H9IN2O3/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)
InChIKeyGGFSVSLTBIJBHV-UHFFFAOYSA-N
MW356.12 g/mol
LogP2.36
Rot. Bonds4

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

4-[(3-iodophenoxy)methyl]pyrimidine-5-carboxylic acid (PubChem CID 102973591) has the molecular formula C12H9IN2O3 and a molecular weight of 356.12 g/mol. Its IUPAC name is 4-[(3-iodophenoxy)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3-iodophenoxy)methyl]pyrimidine-5-carboxylic acid
PubChem CID102973591
Molecular FormulaC12H9IN2O3
Molecular Weight356.12 g/mol
Exact Mass355.97
IUPAC Name4-[(3-iodophenoxy)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1COc1cccc(I)c1
InChIInChI=1S/C12H9IN2O3/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)
InChIKeyGGFSVSLTBIJBHV-UHFFFAOYSA-N
XLogP2.36
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.12
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-bromophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973498
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
4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 90787660
4-[(3-methyl-4-nitrophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973511
5-[(3-iodophenoxy)methyl]thiophene-2-carboxylic acid
CID 63380041
4-[(3-fluoro-5-formylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973709
2-[2-[(3-iodophenoxy)methyl]phenyl]acetic acid
CID 113314320
4-[[(3-methoxyphenyl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103239885

Frequently Asked Questions

What is the IUPAC name of 4-[(3-iodophenoxy)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(3-iodophenoxy)methyl]pyrimidine-5-carboxylic acid (CID 102973591) is 4-[(3-iodophenoxy)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(3-iodophenoxy)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(3-iodophenoxy)methyl]pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1COc1cccc(I)c1.
What is the InChIKey of 4-[(3-iodophenoxy)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is GGFSVSLTBIJBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IN2O3/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-iodophenoxy)methyl]pyrimidine-5-carboxylic acid?
4-[(3-iodophenoxy)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 356.12 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-iodophenoxy)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102973591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).