methyl 6-methyl-2-[3-[2-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrimidine-4-carboxylate

C17H16F3N3O3 — CID 163972344

IUPACmethyl 6-methyl-2-[3-[2-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(N2CC(Oc3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C17H16F3N3O3/c1-10-7-13(15(24)25-2)22-16(21-10)23-8-11(9-23)26-14-6-4-3-5-12(14)17(18,19)20/h3-7,11H,8-9H2,1-2H3
InChIKeySRBYPXIGSHMFQL-UHFFFAOYSA-N
MW367.33 g/mol
LogP2.86
Rot. Bonds4

About methyl 6-methyl-2-[3-[2-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrimidine-4-carboxylate

methyl 6-methyl-2-[3-[2-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrimidine-4-carboxylate (PubChem CID 163972344) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is methyl 6-methyl-2-[3-[2-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-[3-[2-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrimidine-4-carboxylate
PubChem CID163972344
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Namemethyl 6-methyl-2-[3-[2-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(N2CC(Oc3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C17H16F3N3O3/c1-10-7-13(15(24)25-2)22-16(21-10)23-8-11(9-23)26-14-6-4-3-5-12(14)17(18,19)20/h3-7,11H,8-9H2,1-2H3
InChIKeySRBYPXIGSHMFQL-UHFFFAOYSA-N
XLogP2.86
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-[3-[2-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-methyl-2-[3-[2-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrimidine-4-carboxylate (CID 163972344) is methyl 6-methyl-2-[3-[2-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-[3-[2-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-methyl-2-[3-[2-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrimidine-4-carboxylate is COC(=O)c1cc(C)nc(N2CC(Oc3ccccc3C(F)(F)F)C2)n1.
What is the InChIKey of methyl 6-methyl-2-[3-[2-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrimidine-4-carboxylate?
The InChIKey is SRBYPXIGSHMFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c1-10-7-13(15(24)25-2)22-16(21-10)23-8-11(9-23)26-14-6-4-3-5-12(14)17(18,19)20/h3-7,11H,8-9H2,1-2H3.
What are the key properties of methyl 6-methyl-2-[3-[2-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrimidine-4-carboxylate?
methyl 6-methyl-2-[3-[2-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrimidine-4-carboxylate has a molecular weight of 367.33 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-[3-[2-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrimidine-4-carboxylate is sourced from PubChem (CID 163972344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).