methyl 2-(2-tert-butylpyrimidin-5-yl)-3,3,3-trifluoropropanoate

C12H15F3N2O2 — CID 14718741

IUPACmethyl 2-(2-tert-butylpyrimidin-5-yl)-3,3,3-trifluoropropanoate
SMILESCOC(=O)C(c1cnc(C(C)(C)C)nc1)C(F)(F)F
InChIInChI=1S/C12H15F3N2O2/c1-11(2,3)10-16-5-7(6-17-10)8(9(18)19-4)12(13,14)15/h5-6,8H,1-4H3
InChIKeyQIKDUWVQOCGMSN-UHFFFAOYSA-N
MW276.26 g/mol
LogP2.59
Rot. Bonds2

About methyl 2-(2-tert-butylpyrimidin-5-yl)-3,3,3-trifluoropropanoate

methyl 2-(2-tert-butylpyrimidin-5-yl)-3,3,3-trifluoropropanoate (PubChem CID 14718741) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is methyl 2-(2-tert-butylpyrimidin-5-yl)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namemethyl 2-(2-tert-butylpyrimidin-5-yl)-3,3,3-trifluoropropanoate
PubChem CID14718741
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Namemethyl 2-(2-tert-butylpyrimidin-5-yl)-3,3,3-trifluoropropanoate
SMILESCOC(=O)C(c1cnc(C(C)(C)C)nc1)C(F)(F)F
InChIInChI=1S/C12H15F3N2O2/c1-11(2,3)10-16-5-7(6-17-10)8(9(18)19-4)12(13,14)15/h5-6,8H,1-4H3
InChIKeyQIKDUWVQOCGMSN-UHFFFAOYSA-N
XLogP2.59
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-tert-butylpyrimidin-5-yl)-3,3,3-trifluoropropanoate?
The IUPAC name of methyl 2-(2-tert-butylpyrimidin-5-yl)-3,3,3-trifluoropropanoate (CID 14718741) is methyl 2-(2-tert-butylpyrimidin-5-yl)-3,3,3-trifluoropropanoate.
What is the SMILES notation for methyl 2-(2-tert-butylpyrimidin-5-yl)-3,3,3-trifluoropropanoate?
The canonical SMILES for methyl 2-(2-tert-butylpyrimidin-5-yl)-3,3,3-trifluoropropanoate is COC(=O)C(c1cnc(C(C)(C)C)nc1)C(F)(F)F.
What is the InChIKey of methyl 2-(2-tert-butylpyrimidin-5-yl)-3,3,3-trifluoropropanoate?
The InChIKey is QIKDUWVQOCGMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-11(2,3)10-16-5-7(6-17-10)8(9(18)19-4)12(13,14)15/h5-6,8H,1-4H3.
What are the key properties of methyl 2-(2-tert-butylpyrimidin-5-yl)-3,3,3-trifluoropropanoate?
methyl 2-(2-tert-butylpyrimidin-5-yl)-3,3,3-trifluoropropanoate has a molecular weight of 276.26 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-tert-butylpyrimidin-5-yl)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 14718741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).