[3-[2-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]oxyphenyl] acetate

C18H15N3O4 — CID 141300396

IUPAC[3-[2-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]oxyphenyl] acetate
SMILESCOc1cncc(-c2nccc(Oc3cccc(OC(C)=O)c3)n2)c1
InChIInChI=1S/C18H15N3O4/c1-12(22)24-14-4-3-5-15(9-14)25-17-6-7-20-18(21-17)13-8-16(23-2)11-19-10-13/h3-11H,1-2H3
InChIKeyKITQRQMBSOPAKE-UHFFFAOYSA-N
MW337.34 g/mol
LogP3.26
Rot. Bonds5

About [3-[2-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]oxyphenyl] acetate

[3-[2-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]oxyphenyl] acetate (PubChem CID 141300396) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is [3-[2-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]oxyphenyl] acetate.

Molecular Properties

Compound Name[3-[2-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]oxyphenyl] acetate
PubChem CID141300396
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name[3-[2-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]oxyphenyl] acetate
SMILESCOc1cncc(-c2nccc(Oc3cccc(OC(C)=O)c3)n2)c1
InChIInChI=1S/C18H15N3O4/c1-12(22)24-14-4-3-5-15(9-14)25-17-6-7-20-18(21-17)13-8-16(23-2)11-19-10-13/h3-11H,1-2H3
InChIKeyKITQRQMBSOPAKE-UHFFFAOYSA-N
XLogP3.26
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]oxyphenyl] acetate?
The IUPAC name of [3-[2-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]oxyphenyl] acetate (CID 141300396) is [3-[2-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]oxyphenyl] acetate.
What is the SMILES notation for [3-[2-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]oxyphenyl] acetate?
The canonical SMILES for [3-[2-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]oxyphenyl] acetate is COc1cncc(-c2nccc(Oc3cccc(OC(C)=O)c3)n2)c1.
What is the InChIKey of [3-[2-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]oxyphenyl] acetate?
The InChIKey is KITQRQMBSOPAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-12(22)24-14-4-3-5-15(9-14)25-17-6-7-20-18(21-17)13-8-16(23-2)11-19-10-13/h3-11H,1-2H3.
What are the key properties of [3-[2-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]oxyphenyl] acetate?
[3-[2-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]oxyphenyl] acetate has a molecular weight of 337.34 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]oxyphenyl] acetate is sourced from PubChem (CID 141300396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).