tert-butyl 2-[4,6-di(propan-2-yl)-2-(trifluoromethyl)pyrimidin-5-yl]acetate

C17H25F3N2O2 — CID 137459063

IUPACtert-butyl 2-[4,6-di(propan-2-yl)-2-(trifluoromethyl)pyrimidin-5-yl]acetate
SMILESCC(C)c1nc(C(F)(F)F)nc(C(C)C)c1CC(=O)OC(C)(C)C
InChIInChI=1S/C17H25F3N2O2/c1-9(2)13-11(8-12(23)24-16(5,6)7)14(10(3)4)22-15(21-13)17(18,19)20/h9-10H,8H2,1-7H3
InChIKeyZAWPNRRBADLSKE-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.63
Rot. Bonds4

About tert-butyl 2-[4,6-di(propan-2-yl)-2-(trifluoromethyl)pyrimidin-5-yl]acetate

tert-butyl 2-[4,6-di(propan-2-yl)-2-(trifluoromethyl)pyrimidin-5-yl]acetate (PubChem CID 137459063) has the molecular formula C17H25F3N2O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is tert-butyl 2-[4,6-di(propan-2-yl)-2-(trifluoromethyl)pyrimidin-5-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4,6-di(propan-2-yl)-2-(trifluoromethyl)pyrimidin-5-yl]acetate
PubChem CID137459063
Molecular FormulaC17H25F3N2O2
Molecular Weight346.39 g/mol
Exact Mass346.19
IUPAC Nametert-butyl 2-[4,6-di(propan-2-yl)-2-(trifluoromethyl)pyrimidin-5-yl]acetate
SMILESCC(C)c1nc(C(F)(F)F)nc(C(C)C)c1CC(=O)OC(C)(C)C
InChIInChI=1S/C17H25F3N2O2/c1-9(2)13-11(8-12(23)24-16(5,6)7)14(10(3)4)22-15(21-13)17(18,19)20/h9-10H,8H2,1-7H3
InChIKeyZAWPNRRBADLSKE-UHFFFAOYSA-N
XLogP4.63
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4,6-di(propan-2-yl)-2-(trifluoromethyl)pyrimidin-5-yl]acetate?
The IUPAC name of tert-butyl 2-[4,6-di(propan-2-yl)-2-(trifluoromethyl)pyrimidin-5-yl]acetate (CID 137459063) is tert-butyl 2-[4,6-di(propan-2-yl)-2-(trifluoromethyl)pyrimidin-5-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4,6-di(propan-2-yl)-2-(trifluoromethyl)pyrimidin-5-yl]acetate?
The canonical SMILES for tert-butyl 2-[4,6-di(propan-2-yl)-2-(trifluoromethyl)pyrimidin-5-yl]acetate is CC(C)c1nc(C(F)(F)F)nc(C(C)C)c1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[4,6-di(propan-2-yl)-2-(trifluoromethyl)pyrimidin-5-yl]acetate?
The InChIKey is ZAWPNRRBADLSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N2O2/c1-9(2)13-11(8-12(23)24-16(5,6)7)14(10(3)4)22-15(21-13)17(18,19)20/h9-10H,8H2,1-7H3.
What are the key properties of tert-butyl 2-[4,6-di(propan-2-yl)-2-(trifluoromethyl)pyrimidin-5-yl]acetate?
tert-butyl 2-[4,6-di(propan-2-yl)-2-(trifluoromethyl)pyrimidin-5-yl]acetate has a molecular weight of 346.39 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4,6-di(propan-2-yl)-2-(trifluoromethyl)pyrimidin-5-yl]acetate is sourced from PubChem (CID 137459063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).