tert-butyl 2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate

C17H25F3N4O2 — CID 90405956

IUPACtert-butyl 2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCc1cc(NC2CCCN(C(=O)OC(C)(C)C)C2C)nc(C(F)(F)F)n1
InChIInChI=1S/C17H25F3N4O2/c1-10-9-13(23-14(21-10)17(18,19)20)22-12-7-6-8-24(11(12)2)15(25)26-16(3,4)5/h9,11-12H,6-8H2,1-5H3,(H,21,22,23)
InChIKeyZPBJLMFKFJBELP-UHFFFAOYSA-N
MW374.41 g/mol
LogP4.00
Rot. Bonds2

About tert-butyl 2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 90405956) has the molecular formula C17H25F3N4O2 and a molecular weight of 374.41 g/mol. Its IUPAC name is tert-butyl 2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID90405956
Molecular FormulaC17H25F3N4O2
Molecular Weight374.41 g/mol
Exact Mass374.19
IUPAC Nametert-butyl 2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCc1cc(NC2CCCN(C(=O)OC(C)(C)C)C2C)nc(C(F)(F)F)n1
InChIInChI=1S/C17H25F3N4O2/c1-10-9-13(23-14(21-10)17(18,19)20)22-12-7-6-8-24(11(12)2)15(25)26-16(3,4)5/h9,11-12H,6-8H2,1-5H3,(H,21,22,23)
InChIKeyZPBJLMFKFJBELP-UHFFFAOYSA-N
XLogP4.00
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-(4-(2-Tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-1,1-diethylurea
CID 44409731
1-(4-(4-(2-Tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-3-(cyclohexylmethyl)urea
CID 44409730
1-Tert-butyl-3-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)urea
CID 44409890
1-(4-(4-(2-Tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-3-neopentylurea
CID 44409891
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-methylpiperazine-1-carboxamide
CID 73669717
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-ethylpiperazine-1-carboxamide
CID 73669718
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-cyclohexylpiperazine-1-carboxamide
CID 73669894
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-[1,4'-bipiperidine]-1'-carboxamide
CID 73670059
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
CID 73670219
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-cyclopropylpiperazine-1-carboxamide
CID 73671524
4-propan-2-yl-N-[4-[4-[2-propan-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]piperazine-1-carboxamide
CID 137554067
N-cycloheptyl-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 91809845

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 90405956) is tert-butyl 2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate is Cc1cc(NC2CCCN(C(=O)OC(C)(C)C)C2C)nc(C(F)(F)F)n1.
What is the InChIKey of tert-butyl 2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is ZPBJLMFKFJBELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O2/c1-10-9-13(23-14(21-10)17(18,19)20)22-12-7-6-8-24(11(12)2)15(25)26-16(3,4)5/h9,11-12H,6-8H2,1-5H3,(H,21,22,23).
What are the key properties of tert-butyl 2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 374.41 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 90405956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).