tert-butyl (2S)-2-(imidazo[1,2-a]pyrimidin-2-ylmethyl)piperidine-1-carboxylate;ethane

C21H36N4O2 — CID 91544903

IUPACtert-butyl (2S)-2-(imidazo[1,2-a]pyrimidin-2-ylmethyl)piperidine-1-carboxylate;ethane
SMILESCC.CC.CC(C)(C)OC(=O)N1CCCC[C@H]1Cc1cn2cccnc2n1
InChIInChI=1S/C17H24N4O2.2C2H6/c1-17(2,3)23-16(22)21-10-5-4-7-14(21)11-13-12-20-9-6-8-18-15(20)19-13;2*1-2/h6,8-9,12,14H,4-5,7,10-11H2,1-3H3;2*1-2H3/t14-;;/m0../s1
InChIKeyDUWIRNMQUMTMIB-UTLKBRERSA-N
MW376.55 g/mol
LogP5.11
Rot. Bonds2

About tert-butyl (2S)-2-(imidazo[1,2-a]pyrimidin-2-ylmethyl)piperidine-1-carboxylate;ethane

tert-butyl (2S)-2-(imidazo[1,2-a]pyrimidin-2-ylmethyl)piperidine-1-carboxylate;ethane (PubChem CID 91544903) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is tert-butyl (2S)-2-(imidazo[1,2-a]pyrimidin-2-ylmethyl)piperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl (2S)-2-(imidazo[1,2-a]pyrimidin-2-ylmethyl)piperidine-1-carboxylate;ethane
PubChem CID91544903
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Nametert-butyl (2S)-2-(imidazo[1,2-a]pyrimidin-2-ylmethyl)piperidine-1-carboxylate;ethane
SMILESCC.CC.CC(C)(C)OC(=O)N1CCCC[C@H]1Cc1cn2cccnc2n1
InChIInChI=1S/C17H24N4O2.2C2H6/c1-17(2,3)23-16(22)21-10-5-4-7-14(21)11-13-12-20-9-6-8-18-15(20)19-13;2*1-2/h6,8-9,12,14H,4-5,7,10-11H2,1-3H3;2*1-2H3/t14-;;/m0../s1
InChIKeyDUWIRNMQUMTMIB-UTLKBRERSA-N
XLogP5.11
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.55
LogP ≤ 55.11
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-(imidazo[1,2-a]pyrimidin-2-ylmethyl)piperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl (2S)-2-(imidazo[1,2-a]pyrimidin-2-ylmethyl)piperidine-1-carboxylate;ethane (CID 91544903) is tert-butyl (2S)-2-(imidazo[1,2-a]pyrimidin-2-ylmethyl)piperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl (2S)-2-(imidazo[1,2-a]pyrimidin-2-ylmethyl)piperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl (2S)-2-(imidazo[1,2-a]pyrimidin-2-ylmethyl)piperidine-1-carboxylate;ethane is CC.CC.CC(C)(C)OC(=O)N1CCCC[C@H]1Cc1cn2cccnc2n1.
What is the InChIKey of tert-butyl (2S)-2-(imidazo[1,2-a]pyrimidin-2-ylmethyl)piperidine-1-carboxylate;ethane?
The InChIKey is DUWIRNMQUMTMIB-UTLKBRERSA-N. The full InChI is InChI=1S/C17H24N4O2.2C2H6/c1-17(2,3)23-16(22)21-10-5-4-7-14(21)11-13-12-20-9-6-8-18-15(20)19-13;2*1-2/h6,8-9,12,14H,4-5,7,10-11H2,1-3H3;2*1-2H3/t14-;;/m0../s1.
What are the key properties of tert-butyl (2S)-2-(imidazo[1,2-a]pyrimidin-2-ylmethyl)piperidine-1-carboxylate;ethane?
tert-butyl (2S)-2-(imidazo[1,2-a]pyrimidin-2-ylmethyl)piperidine-1-carboxylate;ethane has a molecular weight of 376.55 g/mol, XLogP of 5.11, 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-(imidazo[1,2-a]pyrimidin-2-ylmethyl)piperidine-1-carboxylate;ethane is sourced from PubChem (CID 91544903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).