tert-butyl 6-(pyrimidin-5-ylmethylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate

C15H22N4O2 — CID 107238373

IUPACtert-butyl 6-(pyrimidin-5-ylmethylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(C1)C2NCc1cncnc1
InChIInChI=1S/C15H22N4O2/c1-15(2,3)21-14(20)19-7-11-12(8-19)13(11)18-6-10-4-16-9-17-5-10/h4-5,9,11-13,18H,6-8H2,1-3H3
InChIKeyYDHBELAMYWJMGT-UHFFFAOYSA-N
MW290.37 g/mol
LogP1.43
Rot. Bonds3

About tert-butyl 6-(pyrimidin-5-ylmethylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-(pyrimidin-5-ylmethylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 107238373) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is tert-butyl 6-(pyrimidin-5-ylmethylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(pyrimidin-5-ylmethylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID107238373
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Nametert-butyl 6-(pyrimidin-5-ylmethylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(C1)C2NCc1cncnc1
InChIInChI=1S/C15H22N4O2/c1-15(2,3)21-14(20)19-7-11-12(8-19)13(11)18-6-10-4-16-9-17-5-10/h4-5,9,11-13,18H,6-8H2,1-3H3
InChIKeyYDHBELAMYWJMGT-UHFFFAOYSA-N
XLogP1.43
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 6-[(4-methylsulfanylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238599
tert-butyl 6-[(6-methyl-3-pyridinyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238468
tert-butyl 6-[(3-methylphenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238541
tert-butyl 6-[(2,6-dichlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238354
tert-butyl 6-[(3-bromo-4-chlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238808
tert-butyl 6-(2,2-dimethylpropylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238379
tert-butyl 6-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238591
tert-butyl 6-[(5-ethylthiophen-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238494
(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid
CID 118980688
tert-butyl 6-[(4,5-dibromofuran-2-yl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238791
tert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98125344
tert-butyl 6-[(3-chloro-2-fluorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238690

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(pyrimidin-5-ylmethylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6-(pyrimidin-5-ylmethylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 107238373) is tert-butyl 6-(pyrimidin-5-ylmethylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-(pyrimidin-5-ylmethylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6-(pyrimidin-5-ylmethylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2C(C1)C2NCc1cncnc1.
What is the InChIKey of tert-butyl 6-(pyrimidin-5-ylmethylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is YDHBELAMYWJMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-15(2,3)21-14(20)19-7-11-12(8-19)13(11)18-6-10-4-16-9-17-5-10/h4-5,9,11-13,18H,6-8H2,1-3H3.
What are the key properties of tert-butyl 6-(pyrimidin-5-ylmethylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6-(pyrimidin-5-ylmethylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 290.37 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(pyrimidin-5-ylmethylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 107238373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).