6-chloro-2-[(3-methylphenoxy)methyl]pyrimidine-4-carboxylic acid

C13H11ClN2O3 — CID 82168817

IUPAC6-chloro-2-[(3-methylphenoxy)methyl]pyrimidine-4-carboxylic acid
SMILESCc1cccc(OCc2nc(Cl)cc(C(=O)O)n2)c1
InChIInChI=1S/C13H11ClN2O3/c1-8-3-2-4-9(5-8)19-7-12-15-10(13(17)18)6-11(14)16-12/h2-6H,7H2,1H3,(H,17,18)
InChIKeyGTLYKKWABDVAPW-UHFFFAOYSA-N
MW278.70 g/mol
LogP2.72
Rot. Bonds4

About 6-chloro-2-[(3-methylphenoxy)methyl]pyrimidine-4-carboxylic acid

6-chloro-2-[(3-methylphenoxy)methyl]pyrimidine-4-carboxylic acid (PubChem CID 82168817) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.70 g/mol. Its IUPAC name is 6-chloro-2-[(3-methylphenoxy)methyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-[(3-methylphenoxy)methyl]pyrimidine-4-carboxylic acid
PubChem CID82168817
Molecular FormulaC13H11ClN2O3
Molecular Weight278.70 g/mol
Exact Mass278.05
IUPAC Name6-chloro-2-[(3-methylphenoxy)methyl]pyrimidine-4-carboxylic acid
SMILESCc1cccc(OCc2nc(Cl)cc(C(=O)O)n2)c1
InChIInChI=1S/C13H11ClN2O3/c1-8-3-2-4-9(5-8)19-7-12-15-10(13(17)18)6-11(14)16-12/h2-6H,7H2,1H3,(H,17,18)
InChIKeyGTLYKKWABDVAPW-UHFFFAOYSA-N
XLogP2.72
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(3-methylphenoxy)methyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-chloro-2-[(3-methylphenoxy)methyl]pyrimidine-4-carboxylic acid (CID 82168817) is 6-chloro-2-[(3-methylphenoxy)methyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-chloro-2-[(3-methylphenoxy)methyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-chloro-2-[(3-methylphenoxy)methyl]pyrimidine-4-carboxylic acid is Cc1cccc(OCc2nc(Cl)cc(C(=O)O)n2)c1.
What is the InChIKey of 6-chloro-2-[(3-methylphenoxy)methyl]pyrimidine-4-carboxylic acid?
The InChIKey is GTLYKKWABDVAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c1-8-3-2-4-9(5-8)19-7-12-15-10(13(17)18)6-11(14)16-12/h2-6H,7H2,1H3,(H,17,18).
What are the key properties of 6-chloro-2-[(3-methylphenoxy)methyl]pyrimidine-4-carboxylic acid?
6-chloro-2-[(3-methylphenoxy)methyl]pyrimidine-4-carboxylic acid has a molecular weight of 278.70 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(3-methylphenoxy)methyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 82168817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).