tert-butyl N-[2-(pyrimidin-5-ylmethylamino)ethyl]carbamate

C12H20N4O2 — CID 103740122

IUPACtert-butyl N-[2-(pyrimidin-5-ylmethylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCc1cncnc1
InChIInChI=1S/C12H20N4O2/c1-12(2,3)18-11(17)16-5-4-13-6-10-7-14-9-15-8-10/h7-9,13H,4-6H2,1-3H3,(H,16,17)
InChIKeyFLSBLHBUZAGGOG-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.09
Rot. Bonds5

About tert-butyl N-[2-(pyrimidin-5-ylmethylamino)ethyl]carbamate

tert-butyl N-[2-(pyrimidin-5-ylmethylamino)ethyl]carbamate (PubChem CID 103740122) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is tert-butyl N-[2-(pyrimidin-5-ylmethylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(pyrimidin-5-ylmethylamino)ethyl]carbamate
PubChem CID103740122
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Nametert-butyl N-[2-(pyrimidin-5-ylmethylamino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCc1cncnc1
InChIInChI=1S/C12H20N4O2/c1-12(2,3)18-11(17)16-5-4-13-6-10-7-14-9-15-8-10/h7-9,13H,4-6H2,1-3H3,(H,16,17)
InChIKeyFLSBLHBUZAGGOG-UHFFFAOYSA-N
XLogP1.09
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(E)-4-(pyrimidin-5-ylmethylamino)but-2-enyl]carbamate
CID 107252697
tert-butyl N-[2-(benzylamino)ethyl]carbamate;hydrochloride
CID 14418525
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoic acid
CID 107241445
tert-butyl N-[2-[(1-propylpyrazol-4-yl)methylamino]ethyl]carbamate
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tert-butyl N-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]ethyl]carbamate
CID 107241305
tert-butyl N-(2-oxo-2-pyrimidin-5-ylethyl)carbamate
CID 138987299
tert-butyl N-[2-cyclopentyl-2-(pyrimidin-5-ylmethylamino)ethyl]carbamate
CID 106834314
tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]ethyl]carbamate
CID 103778467
tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]carbamate
CID 104938096
tert-butyl N-[2-[(2-ethylphenyl)methylamino]ethyl]carbamate
CID 115644655
tert-butyl N-[2-[(4-prop-2-enoxyphenyl)methylamino]ethyl]carbamate
CID 103740145
tert-butyl N-[2-[(5-bromopyrimidin-4-yl)amino]ethyl]carbamate
CID 115714879

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(pyrimidin-5-ylmethylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(pyrimidin-5-ylmethylamino)ethyl]carbamate (CID 103740122) is tert-butyl N-[2-(pyrimidin-5-ylmethylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(pyrimidin-5-ylmethylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(pyrimidin-5-ylmethylamino)ethyl]carbamate is CC(C)(C)OC(=O)NCCNCc1cncnc1.
What is the InChIKey of tert-butyl N-[2-(pyrimidin-5-ylmethylamino)ethyl]carbamate?
The InChIKey is FLSBLHBUZAGGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-12(2,3)18-11(17)16-5-4-13-6-10-7-14-9-15-8-10/h7-9,13H,4-6H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[2-(pyrimidin-5-ylmethylamino)ethyl]carbamate?
tert-butyl N-[2-(pyrimidin-5-ylmethylamino)ethyl]carbamate has a molecular weight of 252.32 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(pyrimidin-5-ylmethylamino)ethyl]carbamate is sourced from PubChem (CID 103740122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).