4-[(3-methoxyoxetan-3-yl)methoxy]-2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidine

C21H18F3N3O4 — CID 127039385

IUPAC4-[(3-methoxyoxetan-3-yl)methoxy]-2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidine
SMILESCOC1(COc2cc(COc3ccc(F)c(F)c3F)nc(-c3ccccn3)n2)COC1
InChIInChI=1S/C21H18F3N3O4/c1-28-21(10-29-11-21)12-31-17-8-13(26-20(27-17)15-4-2-3-7-25-15)9-30-16-6-5-14(22)18(23)19(16)24/h2-8H,9-12H2,1H3
InChIKeySOVAUXJNICRTRN-UHFFFAOYSA-N
MW433.39 g/mol
LogP3.33
Rot. Bonds8

About 4-[(3-methoxyoxetan-3-yl)methoxy]-2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidine

4-[(3-methoxyoxetan-3-yl)methoxy]-2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidine (PubChem CID 127039385) has the molecular formula C21H18F3N3O4 and a molecular weight of 433.39 g/mol. Its IUPAC name is 4-[(3-methoxyoxetan-3-yl)methoxy]-2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidine.

Molecular Properties

Compound Name4-[(3-methoxyoxetan-3-yl)methoxy]-2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidine
PubChem CID127039385
Molecular FormulaC21H18F3N3O4
Molecular Weight433.39 g/mol
Exact Mass433.12
IUPAC Name4-[(3-methoxyoxetan-3-yl)methoxy]-2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidine
SMILESCOC1(COc2cc(COc3ccc(F)c(F)c3F)nc(-c3ccccn3)n2)COC1
InChIInChI=1S/C21H18F3N3O4/c1-28-21(10-29-11-21)12-31-17-8-13(26-20(27-17)15-4-2-3-7-25-15)9-30-16-6-5-14(22)18(23)19(16)24/h2-8H,9-12H2,1H3
InChIKeySOVAUXJNICRTRN-UHFFFAOYSA-N
XLogP3.33
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyoxetan-3-yl)methoxy]-2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidine?
The IUPAC name of 4-[(3-methoxyoxetan-3-yl)methoxy]-2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidine (CID 127039385) is 4-[(3-methoxyoxetan-3-yl)methoxy]-2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidine.
What is the SMILES notation for 4-[(3-methoxyoxetan-3-yl)methoxy]-2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidine?
The canonical SMILES for 4-[(3-methoxyoxetan-3-yl)methoxy]-2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidine is COC1(COc2cc(COc3ccc(F)c(F)c3F)nc(-c3ccccn3)n2)COC1.
What is the InChIKey of 4-[(3-methoxyoxetan-3-yl)methoxy]-2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidine?
The InChIKey is SOVAUXJNICRTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4/c1-28-21(10-29-11-21)12-31-17-8-13(26-20(27-17)15-4-2-3-7-25-15)9-30-16-6-5-14(22)18(23)19(16)24/h2-8H,9-12H2,1H3.
What are the key properties of 4-[(3-methoxyoxetan-3-yl)methoxy]-2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidine?
4-[(3-methoxyoxetan-3-yl)methoxy]-2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidine has a molecular weight of 433.39 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyoxetan-3-yl)methoxy]-2-pyridin-2-yl-6-[(2,3,4-trifluorophenoxy)methyl]pyrimidine is sourced from PubChem (CID 127039385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).