tert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate

C17H28N4O2 — CID 71646723

IUPACtert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate
SMILESCc1cc(C)nc(N(C)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C17H28N4O2/c1-12-10-13(2)19-15(18-12)20(6)14-8-7-9-21(11-14)16(22)23-17(3,4)5/h10,14H,7-9,11H2,1-6H3/t14-/m0/s1
InChIKeyXRFBAUVAIPSURB-AWEZNQCLSA-N
MW320.44 g/mol
LogP2.93
Rot. Bonds2

About tert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate

tert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate (PubChem CID 71646723) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate
PubChem CID71646723
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Nametert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate
SMILESCc1cc(C)nc(N(C)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C17H28N4O2/c1-12-10-13(2)19-15(18-12)20(6)14-8-7-9-21(11-14)16(22)23-17(3,4)5/h10,14H,7-9,11H2,1-6H3/t14-/m0/s1
InChIKeyXRFBAUVAIPSURB-AWEZNQCLSA-N
XLogP2.93
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[[(4,6-dimethylpyrimidin-2-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 71647595
tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate
CID 71648561
tert-butyl 3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 71646934
methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamic acid
CID 68880080
tert-butyl (3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 146286115
tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
CID 135135114
tert-butyl 3-[carbonochloridoyl(methyl)amino]piperidine-1-carboxylate
CID 155390564
tert-butyl 4-[2-(dimethylamino)-6-methylpyrimidine-4-carbonyl]-1,4-diazepane-1-carboxylate
CID 95752755
tert-butyl (3S)-3-(4-chloro-6-methylpyrimidin-2-yl)sulfonylpiperidine-1-carboxylate
CID 97176770
tert-butyl 3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate
CID 118472590
tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)sulfonylpyrrolidine-1-carboxylate
CID 71634303
tert-butyl (3S)-3-[[(R)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176263

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate (CID 71646723) is tert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate is Cc1cc(C)nc(N(C)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate?
The InChIKey is XRFBAUVAIPSURB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-12-10-13(2)19-15(18-12)20(6)14-8-7-9-21(11-14)16(22)23-17(3,4)5/h10,14H,7-9,11H2,1-6H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate has a molecular weight of 320.44 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 71646723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).