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

C14H19F3N4O2 — CID 70812514

IUPACtert-butyl 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C14H19F3N4O2/c1-13(2,3)23-12(22)21-6-4-20(5-7-21)11-8-10(14(15,16)17)18-9-19-11/h8-9H,4-7H2,1-3H3
InChIKeyXCGHIIPXDKFSKY-UHFFFAOYSA-N
MW332.33 g/mol
LogP2.55
Rot. Bonds1

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

tert-butyl 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 70812514) has the molecular formula C14H19F3N4O2 and a molecular weight of 332.33 g/mol. Its IUPAC name is tert-butyl 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID70812514
Molecular FormulaC14H19F3N4O2
Molecular Weight332.33 g/mol
Exact Mass332.15
IUPAC Nametert-butyl 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C14H19F3N4O2/c1-13(2,3)23-12(22)21-6-4-20(5-7-21)11-8-10(14(15,16)17)18-9-19-11/h8-9H,4-7H2,1-3H3
InChIKeyXCGHIIPXDKFSKY-UHFFFAOYSA-N
XLogP2.55
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(6-tert-butylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126850013
tert-butyl 4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazine-1-carboxylate
CID 66747847
tert-butyl 4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxylate
CID 86690166
tert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 171997599
tert-butyl 4-(6-propan-2-yloxypyrimidin-4-yl)piperazine-1-carboxylate
CID 66748395
tert-butyl 4-(6-pentan-3-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126849691
(2-methylpyrazol-3-yl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 91631552
tert-butyl 4-[6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate
CID 126849871
(2,3-dimethoxyphenyl)-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 91892334
(2R)-5-amino-2-ethyl-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentan-1-one
CID 129171682
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-[6-(butan-2-ylcarbamoylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 155962552

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate (CID 70812514) is tert-butyl 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1.
What is the InChIKey of tert-butyl 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is XCGHIIPXDKFSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O2/c1-13(2,3)23-12(22)21-6-4-20(5-7-21)11-8-10(14(15,16)17)18-9-19-11/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 332.33 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 70812514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).