tert-butyl (2S)-2-[(3-methylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperidine-1-carboxylate;ethane

C22H38N4O2 — CID 91523723

IUPACtert-butyl (2S)-2-[(3-methylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperidine-1-carboxylate;ethane
SMILESCC.CC.Cc1c(C[C@@H]2CCCCN2C(=O)OC(C)(C)C)nc2ncccn12
InChIInChI=1S/C18H26N4O2.2C2H6/c1-13-15(20-16-19-9-7-11-21(13)16)12-14-8-5-6-10-22(14)17(23)24-18(2,3)4;2*1-2/h7,9,11,14H,5-6,8,10,12H2,1-4H3;2*1-2H3/t14-;;/m0../s1
InChIKeyMXRBUMKFAHSUNZ-UTLKBRERSA-N
MW390.57 g/mol
LogP5.42
Rot. Bonds2

About tert-butyl (2S)-2-[(3-methylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperidine-1-carboxylate;ethane

tert-butyl (2S)-2-[(3-methylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperidine-1-carboxylate;ethane (PubChem CID 91523723) has the molecular formula C22H38N4O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3-methylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3-methylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperidine-1-carboxylate;ethane
PubChem CID91523723
Molecular FormulaC22H38N4O2
Molecular Weight390.57 g/mol
Exact Mass390.30
IUPAC Nametert-butyl (2S)-2-[(3-methylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperidine-1-carboxylate;ethane
SMILESCC.CC.Cc1c(C[C@@H]2CCCCN2C(=O)OC(C)(C)C)nc2ncccn12
InChIInChI=1S/C18H26N4O2.2C2H6/c1-13-15(20-16-19-9-7-11-21(13)16)12-14-8-5-6-10-22(14)17(23)24-18(2,3)4;2*1-2/h7,9,11,14H,5-6,8,10,12H2,1-4H3;2*1-2H3/t14-;;/m0../s1
InChIKeyMXRBUMKFAHSUNZ-UTLKBRERSA-N
XLogP5.42
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3-methylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl (2S)-2-[(3-methylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperidine-1-carboxylate;ethane (CID 91523723) is tert-butyl (2S)-2-[(3-methylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl (2S)-2-[(3-methylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl (2S)-2-[(3-methylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperidine-1-carboxylate;ethane is CC.CC.Cc1c(C[C@@H]2CCCCN2C(=O)OC(C)(C)C)nc2ncccn12.
What is the InChIKey of tert-butyl (2S)-2-[(3-methylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperidine-1-carboxylate;ethane?
The InChIKey is MXRBUMKFAHSUNZ-UTLKBRERSA-N. The full InChI is InChI=1S/C18H26N4O2.2C2H6/c1-13-15(20-16-19-9-7-11-21(13)16)12-14-8-5-6-10-22(14)17(23)24-18(2,3)4;2*1-2/h7,9,11,14H,5-6,8,10,12H2,1-4H3;2*1-2H3/t14-;;/m0../s1.
What are the key properties of tert-butyl (2S)-2-[(3-methylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperidine-1-carboxylate;ethane?
tert-butyl (2S)-2-[(3-methylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperidine-1-carboxylate;ethane has a molecular weight of 390.57 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3-methylimidazo[1,2-a]pyrimidin-2-yl)methyl]piperidine-1-carboxylate;ethane is sourced from PubChem (CID 91523723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).