6-[3-chloro-4-(oxetan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid

C14H11ClN2O4 — CID 71282615

IUPAC6-[3-chloro-4-(oxetan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(OC3COC3)c(Cl)c2)ncn1
InChIInChI=1S/C14H11ClN2O4/c15-10-3-8(1-2-13(10)21-9-5-20-6-9)11-4-12(14(18)19)17-7-16-11/h1-4,7,9H,5-6H2,(H,18,19)
InChIKeyNGKACHWJHFFNLF-UHFFFAOYSA-N
MW306.71 g/mol
LogP2.27
Rot. Bonds4

About 6-[3-chloro-4-(oxetan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid

6-[3-chloro-4-(oxetan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid (PubChem CID 71282615) has the molecular formula C14H11ClN2O4 and a molecular weight of 306.71 g/mol. Its IUPAC name is 6-[3-chloro-4-(oxetan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[3-chloro-4-(oxetan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid
PubChem CID71282615
Molecular FormulaC14H11ClN2O4
Molecular Weight306.71 g/mol
Exact Mass306.04
IUPAC Name6-[3-chloro-4-(oxetan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(OC3COC3)c(Cl)c2)ncn1
InChIInChI=1S/C14H11ClN2O4/c15-10-3-8(1-2-13(10)21-9-5-20-6-9)11-4-12(14(18)19)17-7-16-11/h1-4,7,9H,5-6H2,(H,18,19)
InChIKeyNGKACHWJHFFNLF-UHFFFAOYSA-N
XLogP2.27
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.71
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-4-(oxetan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[3-chloro-4-(oxetan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid (CID 71282615) is 6-[3-chloro-4-(oxetan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[3-chloro-4-(oxetan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[3-chloro-4-(oxetan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid is O=C(O)c1cc(-c2ccc(OC3COC3)c(Cl)c2)ncn1.
What is the InChIKey of 6-[3-chloro-4-(oxetan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid?
The InChIKey is NGKACHWJHFFNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O4/c15-10-3-8(1-2-13(10)21-9-5-20-6-9)11-4-12(14(18)19)17-7-16-11/h1-4,7,9H,5-6H2,(H,18,19).
What are the key properties of 6-[3-chloro-4-(oxetan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid?
6-[3-chloro-4-(oxetan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid has a molecular weight of 306.71 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-4-(oxetan-3-yloxy)phenyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 71282615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).