4-(4-chlorophenoxy)-2-phenylpyrimidine-5-carboxylic acid

C17H11ClN2O3 — CID 1489967

IUPAC4-(4-chlorophenoxy)-2-phenylpyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccccc2)nc1Oc1ccc(Cl)cc1
InChIInChI=1S/C17H11ClN2O3/c18-12-6-8-13(9-7-12)23-16-14(17(21)22)10-19-15(20-16)11-4-2-1-3-5-11/h1-10H,(H,21,22)
InChIKeyUBODBGNVTZRUBH-UHFFFAOYSA-N
MW326.74 g/mol
LogP4.29
Rot. Bonds4

About 4-(4-chlorophenoxy)-2-phenylpyrimidine-5-carboxylic acid

4-(4-chlorophenoxy)-2-phenylpyrimidine-5-carboxylic acid (PubChem CID 1489967) has the molecular formula C17H11ClN2O3 and a molecular weight of 326.74 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-2-phenylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-2-phenylpyrimidine-5-carboxylic acid
PubChem CID1489967
Molecular FormulaC17H11ClN2O3
Molecular Weight326.74 g/mol
Exact Mass326.05
IUPAC Name4-(4-chlorophenoxy)-2-phenylpyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccccc2)nc1Oc1ccc(Cl)cc1
InChIInChI=1S/C17H11ClN2O3/c18-12-6-8-13(9-7-12)23-16-14(17(21)22)10-19-15(20-16)11-4-2-1-3-5-11/h1-10H,(H,21,22)
InChIKeyUBODBGNVTZRUBH-UHFFFAOYSA-N
XLogP4.29
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-2-phenylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(4-chlorophenoxy)-2-phenylpyrimidine-5-carboxylic acid (CID 1489967) is 4-(4-chlorophenoxy)-2-phenylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenoxy)-2-phenylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenoxy)-2-phenylpyrimidine-5-carboxylic acid is O=C(O)c1cnc(-c2ccccc2)nc1Oc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenoxy)-2-phenylpyrimidine-5-carboxylic acid?
The InChIKey is UBODBGNVTZRUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O3/c18-12-6-8-13(9-7-12)23-16-14(17(21)22)10-19-15(20-16)11-4-2-1-3-5-11/h1-10H,(H,21,22).
What are the key properties of 4-(4-chlorophenoxy)-2-phenylpyrimidine-5-carboxylic acid?
4-(4-chlorophenoxy)-2-phenylpyrimidine-5-carboxylic acid has a molecular weight of 326.74 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-2-phenylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 1489967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).