6-(3-chloro-4-ethoxyphenyl)pyrimidine-4-carboxylic acid

C13H11ClN2O3 — CID 95482943

IUPAC6-(3-chloro-4-ethoxyphenyl)pyrimidine-4-carboxylic acid
SMILESCCOc1ccc(-c2cc(C(=O)O)ncn2)cc1Cl
InChIInChI=1S/C13H11ClN2O3/c1-2-19-12-4-3-8(5-9(12)14)10-6-11(13(17)18)16-7-15-10/h3-7H,2H2,1H3,(H,17,18)
InChIKeyOEZPRPNEKGRRMG-UHFFFAOYSA-N
MW278.69 g/mol
LogP2.89
Rot. Bonds4

About 6-(3-chloro-4-ethoxyphenyl)pyrimidine-4-carboxylic acid

6-(3-chloro-4-ethoxyphenyl)pyrimidine-4-carboxylic acid (PubChem CID 95482943) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.69 g/mol. Its IUPAC name is 6-(3-chloro-4-ethoxyphenyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-(3-chloro-4-ethoxyphenyl)pyrimidine-4-carboxylic acid
PubChem CID95482943
Molecular FormulaC13H11ClN2O3
Molecular Weight278.69 g/mol
Exact Mass278.05
IUPAC Name6-(3-chloro-4-ethoxyphenyl)pyrimidine-4-carboxylic acid
SMILESCCOc1ccc(-c2cc(C(=O)O)ncn2)cc1Cl
InChIInChI=1S/C13H11ClN2O3/c1-2-19-12-4-3-8(5-9(12)14)10-6-11(13(17)18)16-7-15-10/h3-7H,2H2,1H3,(H,17,18)
InChIKeyOEZPRPNEKGRRMG-UHFFFAOYSA-N
XLogP2.89
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.69
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-6-(3-chloro-4-ethoxyphenyl)pyrimidine
CID 24902174
6-[3-chloro-4-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid
CID 162772506
6-[3-chloro-4-(oxetan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid
CID 71282615
6-[4-chloro-3-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid
CID 71282758
6-[3-chloro-4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxylic acid
CID 71282739
6-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]pyrimidine-4-carboxylate
CID 140735620
(Z)-[amino-[6-[3-chloro-4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]methylidene]carbamic acid
CID 144518969
6-(3-chloro-4-cyclopropyloxyphenyl)pyrimidine-4-carboxylate
CID 140735616
6-(3-chloro-4-propan-2-ylphenyl)pyrimidine-4-carboxylic acid;pyrimidine-4-carboxylic acid;hydrochloride
CID 159383069
methyl 6-(3-chloro-4-methylphenyl)pyrimidine-4-carboxylate
CID 67218962
6-(3-fluoro-4-propan-2-yloxyphenyl)pyrimidine-4-carboxylic acid
CID 95478846
6-(3-chloro-4-methoxyphenyl)-2-ethylpyrimidine-4-carboxylic acid
CID 163905465

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-ethoxyphenyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-(3-chloro-4-ethoxyphenyl)pyrimidine-4-carboxylic acid (CID 95482943) is 6-(3-chloro-4-ethoxyphenyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-(3-chloro-4-ethoxyphenyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-(3-chloro-4-ethoxyphenyl)pyrimidine-4-carboxylic acid is CCOc1ccc(-c2cc(C(=O)O)ncn2)cc1Cl.
What is the InChIKey of 6-(3-chloro-4-ethoxyphenyl)pyrimidine-4-carboxylic acid?
The InChIKey is OEZPRPNEKGRRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c1-2-19-12-4-3-8(5-9(12)14)10-6-11(13(17)18)16-7-15-10/h3-7H,2H2,1H3,(H,17,18).
What are the key properties of 6-(3-chloro-4-ethoxyphenyl)pyrimidine-4-carboxylic acid?
6-(3-chloro-4-ethoxyphenyl)pyrimidine-4-carboxylic acid has a molecular weight of 278.69 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-ethoxyphenyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 95482943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).