2-[2-[(4-chlorophenoxy)methyl]pyrimidin-4-yl]pyridine-4-carboxylic acid

C17H12ClN3O3 — CID 56863320

IUPAC2-[2-[(4-chlorophenoxy)methyl]pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccnc(COc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C17H12ClN3O3/c18-12-1-3-13(4-2-12)24-10-16-20-8-6-14(21-16)15-9-11(17(22)23)5-7-19-15/h1-9H,10H2,(H,22,23)
InChIKeyUHBYXQHHUBGGDP-UHFFFAOYSA-N
MW341.75 g/mol
LogP3.47
Rot. Bonds5

About 2-[2-[(4-chlorophenoxy)methyl]pyrimidin-4-yl]pyridine-4-carboxylic acid

2-[2-[(4-chlorophenoxy)methyl]pyrimidin-4-yl]pyridine-4-carboxylic acid (PubChem CID 56863320) has the molecular formula C17H12ClN3O3 and a molecular weight of 341.75 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenoxy)methyl]pyrimidin-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(4-chlorophenoxy)methyl]pyrimidin-4-yl]pyridine-4-carboxylic acid
PubChem CID56863320
Molecular FormulaC17H12ClN3O3
Molecular Weight341.75 g/mol
Exact Mass341.06
IUPAC Name2-[2-[(4-chlorophenoxy)methyl]pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccnc(COc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C17H12ClN3O3/c18-12-1-3-13(4-2-12)24-10-16-20-8-6-14(21-16)15-9-11(17(22)23)5-7-19-15/h1-9H,10H2,(H,22,23)
InChIKeyUHBYXQHHUBGGDP-UHFFFAOYSA-N
XLogP3.47
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenoxy)methyl]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2-[(4-chlorophenoxy)methyl]pyrimidin-4-yl]pyridine-4-carboxylic acid (CID 56863320) is 2-[2-[(4-chlorophenoxy)methyl]pyrimidin-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(4-chlorophenoxy)methyl]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-[(4-chlorophenoxy)methyl]pyrimidin-4-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2ccnc(COc3ccc(Cl)cc3)n2)c1.
What is the InChIKey of 2-[2-[(4-chlorophenoxy)methyl]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The InChIKey is UHBYXQHHUBGGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O3/c18-12-1-3-13(4-2-12)24-10-16-20-8-6-14(21-16)15-9-11(17(22)23)5-7-19-15/h1-9H,10H2,(H,22,23).
What are the key properties of 2-[2-[(4-chlorophenoxy)methyl]pyrimidin-4-yl]pyridine-4-carboxylic acid?
2-[2-[(4-chlorophenoxy)methyl]pyrimidin-4-yl]pyridine-4-carboxylic acid has a molecular weight of 341.75 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenoxy)methyl]pyrimidin-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 56863320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).