2-[(2,6-dichlorophenoxy)methyl]pyrimidine-5-carboxylic acid

C12H8Cl2N2O3 — CID 99976386

IUPAC2-[(2,6-dichlorophenoxy)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(COc2c(Cl)cccc2Cl)nc1
InChIInChI=1S/C12H8Cl2N2O3/c13-8-2-1-3-9(14)11(8)19-6-10-15-4-7(5-16-10)12(17)18/h1-5H,6H2,(H,17,18)
InChIKeyZDMAYLCETMRHMA-UHFFFAOYSA-N
MW299.11 g/mol
LogP3.06
Rot. Bonds4

About 2-[(2,6-dichlorophenoxy)methyl]pyrimidine-5-carboxylic acid

2-[(2,6-dichlorophenoxy)methyl]pyrimidine-5-carboxylic acid (PubChem CID 99976386) has the molecular formula C12H8Cl2N2O3 and a molecular weight of 299.11 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenoxy)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2,6-dichlorophenoxy)methyl]pyrimidine-5-carboxylic acid
PubChem CID99976386
Molecular FormulaC12H8Cl2N2O3
Molecular Weight299.11 g/mol
Exact Mass297.99
IUPAC Name2-[(2,6-dichlorophenoxy)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(COc2c(Cl)cccc2Cl)nc1
InChIInChI=1S/C12H8Cl2N2O3/c13-8-2-1-3-9(14)11(8)19-6-10-15-4-7(5-16-10)12(17)18/h1-5H,6H2,(H,17,18)
InChIKeyZDMAYLCETMRHMA-UHFFFAOYSA-N
XLogP3.06
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.11
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenoxy)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(2,6-dichlorophenoxy)methyl]pyrimidine-5-carboxylic acid (CID 99976386) is 2-[(2,6-dichlorophenoxy)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(2,6-dichlorophenoxy)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(2,6-dichlorophenoxy)methyl]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(COc2c(Cl)cccc2Cl)nc1.
What is the InChIKey of 2-[(2,6-dichlorophenoxy)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is ZDMAYLCETMRHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N2O3/c13-8-2-1-3-9(14)11(8)19-6-10-15-4-7(5-16-10)12(17)18/h1-5H,6H2,(H,17,18).
What are the key properties of 2-[(2,6-dichlorophenoxy)methyl]pyrimidine-5-carboxylic acid?
2-[(2,6-dichlorophenoxy)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 299.11 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenoxy)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 99976386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).