tert-butyl N-[4-[[[5-(2-trimethylsilylethynyl)pyrazin-2-yl]amino]methyl]phenyl]carbamate

C21H28N4O2Si — CID 167328925

IUPACtert-butyl N-[4-[[[5-(2-trimethylsilylethynyl)pyrazin-2-yl]amino]methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CNc2cnc(C#C[Si](C)(C)C)cn2)cc1
InChIInChI=1S/C21H28N4O2Si/c1-21(2,3)27-20(26)25-17-9-7-16(8-10-17)13-23-19-15-22-18(14-24-19)11-12-28(4,5)6/h7-10,14-15H,13H2,1-6H3,(H,23,24)(H,25,26)
InChIKeyPEDKLFYGDNPCPC-UHFFFAOYSA-N
MW396.57 g/mol
LogP4.66
Rot. Bonds4

About tert-butyl N-[4-[[[5-(2-trimethylsilylethynyl)pyrazin-2-yl]amino]methyl]phenyl]carbamate

tert-butyl N-[4-[[[5-(2-trimethylsilylethynyl)pyrazin-2-yl]amino]methyl]phenyl]carbamate (PubChem CID 167328925) has the molecular formula C21H28N4O2Si and a molecular weight of 396.57 g/mol. Its IUPAC name is tert-butyl N-[4-[[[5-(2-trimethylsilylethynyl)pyrazin-2-yl]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[[5-(2-trimethylsilylethynyl)pyrazin-2-yl]amino]methyl]phenyl]carbamate
PubChem CID167328925
Molecular FormulaC21H28N4O2Si
Molecular Weight396.57 g/mol
Exact Mass396.20
IUPAC Nametert-butyl N-[4-[[[5-(2-trimethylsilylethynyl)pyrazin-2-yl]amino]methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CNc2cnc(C#C[Si](C)(C)C)cn2)cc1
InChIInChI=1S/C21H28N4O2Si/c1-21(2,3)27-20(26)25-17-9-7-16(8-10-17)13-23-19-15-22-18(14-24-19)11-12-28(4,5)6/h7-10,14-15H,13H2,1-6H3,(H,23,24)(H,25,26)
InChIKeyPEDKLFYGDNPCPC-UHFFFAOYSA-N
XLogP4.66
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]phenyl]carbamate
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tert-butyl N-[5-[(5-chlorothiophen-2-yl)methylamino]-2-pyridinyl]carbamate
CID 103823865
[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylazanium
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tert-butyl N-[4-(2-methylprop-2-enoxy)phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[[5-(2-trimethylsilylethynyl)pyrazin-2-yl]amino]methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[[5-(2-trimethylsilylethynyl)pyrazin-2-yl]amino]methyl]phenyl]carbamate (CID 167328925) is tert-butyl N-[4-[[[5-(2-trimethylsilylethynyl)pyrazin-2-yl]amino]methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[[5-(2-trimethylsilylethynyl)pyrazin-2-yl]amino]methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[[5-(2-trimethylsilylethynyl)pyrazin-2-yl]amino]methyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CNc2cnc(C#C[Si](C)(C)C)cn2)cc1.
What is the InChIKey of tert-butyl N-[4-[[[5-(2-trimethylsilylethynyl)pyrazin-2-yl]amino]methyl]phenyl]carbamate?
The InChIKey is PEDKLFYGDNPCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2Si/c1-21(2,3)27-20(26)25-17-9-7-16(8-10-17)13-23-19-15-22-18(14-24-19)11-12-28(4,5)6/h7-10,14-15H,13H2,1-6H3,(H,23,24)(H,25,26).
What are the key properties of tert-butyl N-[4-[[[5-(2-trimethylsilylethynyl)pyrazin-2-yl]amino]methyl]phenyl]carbamate?
tert-butyl N-[4-[[[5-(2-trimethylsilylethynyl)pyrazin-2-yl]amino]methyl]phenyl]carbamate has a molecular weight of 396.57 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[[5-(2-trimethylsilylethynyl)pyrazin-2-yl]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 167328925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).