6-[4-chloro-3-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid

C15H15ClN2O3 — CID 71282758

IUPAC6-[4-chloro-3-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid
SMILESCC(C)COc1cc(-c2cc(C(=O)O)ncn2)ccc1Cl
InChIInChI=1S/C15H15ClN2O3/c1-9(2)7-21-14-5-10(3-4-11(14)16)12-6-13(15(19)20)18-8-17-12/h3-6,8-9H,7H2,1-2H3,(H,19,20)
InChIKeyJRPORKJOVJJRHR-UHFFFAOYSA-N
MW306.75 g/mol
LogP3.53
Rot. Bonds5

About 6-[4-chloro-3-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid

6-[4-chloro-3-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid (PubChem CID 71282758) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 6-[4-chloro-3-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[4-chloro-3-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid
PubChem CID71282758
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name6-[4-chloro-3-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid
SMILESCC(C)COc1cc(-c2cc(C(=O)O)ncn2)ccc1Cl
InChIInChI=1S/C15H15ClN2O3/c1-9(2)7-21-14-5-10(3-4-11(14)16)12-6-13(15(19)20)18-8-17-12/h3-6,8-9H,7H2,1-2H3,(H,19,20)
InChIKeyJRPORKJOVJJRHR-UHFFFAOYSA-N
XLogP3.53
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-3-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[4-chloro-3-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid (CID 71282758) is 6-[4-chloro-3-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[4-chloro-3-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[4-chloro-3-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid is CC(C)COc1cc(-c2cc(C(=O)O)ncn2)ccc1Cl.
What is the InChIKey of 6-[4-chloro-3-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid?
The InChIKey is JRPORKJOVJJRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-9(2)7-21-14-5-10(3-4-11(14)16)12-6-13(15(19)20)18-8-17-12/h3-6,8-9H,7H2,1-2H3,(H,19,20).
What are the key properties of 6-[4-chloro-3-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid?
6-[4-chloro-3-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid has a molecular weight of 306.75 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-3-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 71282758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).