tert-butyl 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidine-1-carboxylate

C18H27F3N4O2 — CID 134364154

IUPACtert-butyl 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidine-1-carboxylate
SMILESCc1nc(C(F)(F)F)nc(N)c1CCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H27F3N4O2/c1-11-13(14(22)24-15(23-11)18(19,20)21)6-5-12-7-9-25(10-8-12)16(26)27-17(2,3)4/h12H,5-10H2,1-4H3,(H2,22,23,24)
InChIKeyUMFRZFLELTTZKR-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.97
Rot. Bonds3

About tert-butyl 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidine-1-carboxylate (PubChem CID 134364154) has the molecular formula C18H27F3N4O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidine-1-carboxylate
PubChem CID134364154
Molecular FormulaC18H27F3N4O2
Molecular Weight388.43 g/mol
Exact Mass388.21
IUPAC Nametert-butyl 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidine-1-carboxylate
SMILESCc1nc(C(F)(F)F)nc(N)c1CCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H27F3N4O2/c1-11-13(14(22)24-15(23-11)18(19,20)21)6-5-12-7-9-25(10-8-12)16(26)27-17(2,3)4/h12H,5-10H2,1-4H3,(H2,22,23,24)
InChIKeyUMFRZFLELTTZKR-UHFFFAOYSA-N
XLogP3.97
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidine-1-carboxylate (CID 134364154) is tert-butyl 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidine-1-carboxylate is Cc1nc(C(F)(F)F)nc(N)c1CCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is UMFRZFLELTTZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O2/c1-11-13(14(22)24-15(23-11)18(19,20)21)6-5-12-7-9-25(10-8-12)16(26)27-17(2,3)4/h12H,5-10H2,1-4H3,(H2,22,23,24).
What are the key properties of tert-butyl 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 388.43 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 134364154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).