tert-butyl N-[[6-methyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]carbamate

C13H18F3N3O3 — CID 171787096

IUPACtert-butyl N-[[6-methyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]carbamate
SMILESCc1cc(CNC(=O)OC(C)(C)C)nc(OCC(F)(F)F)n1
InChIInChI=1S/C13H18F3N3O3/c1-8-5-9(6-17-11(20)22-12(2,3)4)19-10(18-8)21-7-13(14,15)16/h5H,6-7H2,1-4H3,(H,17,20)
InChIKeyGWJNHDYKWSLWIW-UHFFFAOYSA-N
MW321.30 g/mol
LogP2.75
Rot. Bonds4

About tert-butyl N-[[6-methyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]carbamate

tert-butyl N-[[6-methyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]carbamate (PubChem CID 171787096) has the molecular formula C13H18F3N3O3 and a molecular weight of 321.30 g/mol. Its IUPAC name is tert-butyl N-[[6-methyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-methyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]carbamate
PubChem CID171787096
Molecular FormulaC13H18F3N3O3
Molecular Weight321.30 g/mol
Exact Mass321.13
IUPAC Nametert-butyl N-[[6-methyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]carbamate
SMILESCc1cc(CNC(=O)OC(C)(C)C)nc(OCC(F)(F)F)n1
InChIInChI=1S/C13H18F3N3O3/c1-8-5-9(6-17-11(20)22-12(2,3)4)19-10(18-8)21-7-13(14,15)16/h5H,6-7H2,1-4H3,(H,17,20)
InChIKeyGWJNHDYKWSLWIW-UHFFFAOYSA-N
XLogP2.75
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4,6-dimethyl-2-(2,2,2-trifluoroethoxy)pyrimidine
CID 122534089
tert-butyl N-[(6-methyl-2-sulfanylidene-1H-pyrimidin-4-yl)methyl]carbamate
CID 83669608
tert-butyl N-[(2,6-dichloropyrimidin-4-yl)methyl]carbamate
CID 170897744
tert-butyl N-[(6-methyl-2-pyridinyl)methyl]carbamate
CID 63788697
tert-butyl N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate
CID 58686888
tert-butyl N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbamate
CID 59637276
tert-butyl N-[[5-(aminomethyl)-6-methoxy-4-methyl-2-pyridinyl]methyl]carbamate
CID 67951653
tert-butyl N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propyl]carbamate
CID 115611755
tert-butyl N-[(6-chloropyrazin-2-yl)methyl]carbamate
CID 77231610
tert-butyl N-(pyrazin-2-ylmethyl)carbamate
CID 66970536
2,2,2-trifluoroethyl N-[(5-methylpyrazin-2-yl)methyl]carbamate
CID 65173800
tert-butyl N-[2-oxo-2-[2-(2,2,2-trifluoroethoxy)anilino]ethyl]carbamate
CID 60596060

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-methyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-methyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]carbamate (CID 171787096) is tert-butyl N-[[6-methyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-methyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-methyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]carbamate is Cc1cc(CNC(=O)OC(C)(C)C)nc(OCC(F)(F)F)n1.
What is the InChIKey of tert-butyl N-[[6-methyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]carbamate?
The InChIKey is GWJNHDYKWSLWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O3/c1-8-5-9(6-17-11(20)22-12(2,3)4)19-10(18-8)21-7-13(14,15)16/h5H,6-7H2,1-4H3,(H,17,20).
What are the key properties of tert-butyl N-[[6-methyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]carbamate?
tert-butyl N-[[6-methyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]carbamate has a molecular weight of 321.30 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-methyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]methyl]carbamate is sourced from PubChem (CID 171787096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).