tert-butyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperazine-1-carboxylate

C14H19F3N4O3 — CID 137146354

IUPACtert-butyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(C(F)(F)F)cc(=O)[nH]2)CC1
InChIInChI=1S/C14H19F3N4O3/c1-13(2,3)24-12(23)21-6-4-20(5-7-21)11-18-9(14(15,16)17)8-10(22)19-11/h8H,4-7H2,1-3H3,(H,18,19,22)
InChIKeyUZWOZZOLRGZTMQ-UHFFFAOYSA-N
MW348.33 g/mol
LogP1.85
Rot. Bonds1

About tert-butyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 137146354) has the molecular formula C14H19F3N4O3 and a molecular weight of 348.33 g/mol. Its IUPAC name is tert-butyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID137146354
Molecular FormulaC14H19F3N4O3
Molecular Weight348.33 g/mol
Exact Mass348.14
IUPAC Nametert-butyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(C(F)(F)F)cc(=O)[nH]2)CC1
InChIInChI=1S/C14H19F3N4O3/c1-13(2,3)24-12(23)21-6-4-20(5-7-21)11-18-9(14(15,16)17)8-10(22)19-11/h8H,4-7H2,1-3H3,(H,18,19,22)
InChIKeyUZWOZZOLRGZTMQ-UHFFFAOYSA-N
XLogP1.85
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperazine-1-carboxylate (CID 137146354) is tert-butyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(C(F)(F)F)cc(=O)[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is UZWOZZOLRGZTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O3/c1-13(2,3)24-12(23)21-6-4-20(5-7-21)11-18-9(14(15,16)17)8-10(22)19-11/h8H,4-7H2,1-3H3,(H,18,19,22).
What are the key properties of tert-butyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 348.33 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 137146354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).