ethyl 5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylate

C14H15ClF3N3O2 — CID 175936339

IUPACethyl 5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylate
SMILESCCOC(=O)C1CC12CCN(c1cc(C(F)(F)F)nc(Cl)n1)C2
InChIInChI=1S/C14H15ClF3N3O2/c1-2-23-11(22)8-6-13(8)3-4-21(7-13)10-5-9(14(16,17)18)19-12(15)20-10/h5,8H,2-4,6-7H2,1H3
InChIKeyIWQSBJDFRFQUMO-UHFFFAOYSA-N
MW349.74 g/mol
LogP2.93
Rot. Bonds3

About ethyl 5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylate

ethyl 5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylate (PubChem CID 175936339) has the molecular formula C14H15ClF3N3O2 and a molecular weight of 349.74 g/mol. Its IUPAC name is ethyl 5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylate
PubChem CID175936339
Molecular FormulaC14H15ClF3N3O2
Molecular Weight349.74 g/mol
Exact Mass349.08
IUPAC Nameethyl 5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylate
SMILESCCOC(=O)C1CC12CCN(c1cc(C(F)(F)F)nc(Cl)n1)C2
InChIInChI=1S/C14H15ClF3N3O2/c1-2-23-11(22)8-6-13(8)3-4-21(7-13)10-5-9(14(16,17)18)19-12(15)20-10/h5,8H,2-4,6-7H2,1H3
InChIKeyIWQSBJDFRFQUMO-UHFFFAOYSA-N
XLogP2.93
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.74
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylate?
The IUPAC name of ethyl 5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylate (CID 175936339) is ethyl 5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylate?
The canonical SMILES for ethyl 5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylate is CCOC(=O)C1CC12CCN(c1cc(C(F)(F)F)nc(Cl)n1)C2.
What is the InChIKey of ethyl 5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylate?
The InChIKey is IWQSBJDFRFQUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N3O2/c1-2-23-11(22)8-6-13(8)3-4-21(7-13)10-5-9(14(16,17)18)19-12(15)20-10/h5,8H,2-4,6-7H2,1H3.
What are the key properties of ethyl 5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylate?
ethyl 5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylate has a molecular weight of 349.74 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-5-azaspiro[2.4]heptane-2-carboxylate is sourced from PubChem (CID 175936339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).