tert-butyl N-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]carbamate

C12H16F3N3O3 — CID 59149477

IUPACtert-butyl N-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C(C)(O)C(F)(F)F)cn1
InChIInChI=1S/C12H16F3N3O3/c1-10(2,3)21-9(19)18-8-16-5-7(6-17-8)11(4,20)12(13,14)15/h5-6,20H,1-4H3,(H,16,17,18,19)
InChIKeyRHXDFNNVVYKDES-UHFFFAOYSA-N
MW307.27 g/mol
LogP2.59
Rot. Bonds2

About tert-butyl N-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]carbamate

tert-butyl N-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]carbamate (PubChem CID 59149477) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is tert-butyl N-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]carbamate
PubChem CID59149477
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Nametert-butyl N-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(C(C)(O)C(F)(F)F)cn1
InChIInChI=1S/C12H16F3N3O3/c1-10(2,3)21-9(19)18-8-16-5-7(6-17-8)11(4,20)12(13,14)15/h5-6,20H,1-4H3,(H,16,17,18,19)
InChIKeyRHXDFNNVVYKDES-UHFFFAOYSA-N
XLogP2.59
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2,6-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamate
CID 123402023
tert-butyl N-[5-[[(2S)-2-[[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]amino]pent-3-ynyl]sulfamoyl]-2-pyridinyl]carbamate
CID 162592450
tert-butyl N-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 155729088
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidine-5-carboxylic acid
CID 167738680
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidine-5-carboxylic acid
CID 136575644
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-oxazol-5-yl] hydrogen carbonate
CID 89497332
tert-butyl N-[4-(hydroxymethyl)pyrimidin-2-yl]carbamate
CID 83854419
3,3,3-trifluoro-N-(5-methoxypyrimidin-2-yl)-2,2-dimethylpropanamide
CID 146142879
tert-butyl N-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]carbamate
CID 155894591
tert-butyl N-(5-bromo-6-methoxy-3-pyridinyl)carbamate
CID 73010774
tert-butyl N-[3-[(5-aminopyrimidin-2-yl)amino]phenyl]carbamate
CID 90378489

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]carbamate (CID 59149477) is tert-butyl N-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]carbamate is CC(C)(C)OC(=O)Nc1ncc(C(C)(O)C(F)(F)F)cn1.
What is the InChIKey of tert-butyl N-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]carbamate?
The InChIKey is RHXDFNNVVYKDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-10(2,3)21-9(19)18-8-16-5-7(6-17-8)11(4,20)12(13,14)15/h5-6,20H,1-4H3,(H,16,17,18,19).
What are the key properties of tert-butyl N-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]carbamate?
tert-butyl N-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]carbamate has a molecular weight of 307.27 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]carbamate is sourced from PubChem (CID 59149477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).