tert-butyl N-[(E)-4-(pyrimidin-5-ylmethylamino)but-2-enyl]carbamate

C14H22N4O2 — CID 107252697

IUPACtert-butyl N-[(E)-4-(pyrimidin-5-ylmethylamino)but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/CNCc1cncnc1
InChIInChI=1S/C14H22N4O2/c1-14(2,3)20-13(19)18-7-5-4-6-15-8-12-9-16-11-17-10-12/h4-5,9-11,15H,6-8H2,1-3H3,(H,18,19)/b5-4+
InChIKeyXKQLAMHUQOFCTC-SNAWJCMRSA-N
MW278.36 g/mol
LogP1.65
Rot. Bonds6

About tert-butyl N-[(E)-4-(pyrimidin-5-ylmethylamino)but-2-enyl]carbamate

tert-butyl N-[(E)-4-(pyrimidin-5-ylmethylamino)but-2-enyl]carbamate (PubChem CID 107252697) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-(pyrimidin-5-ylmethylamino)but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-(pyrimidin-5-ylmethylamino)but-2-enyl]carbamate
PubChem CID107252697
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Nametert-butyl N-[(E)-4-(pyrimidin-5-ylmethylamino)but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/CNCc1cncnc1
InChIInChI=1S/C14H22N4O2/c1-14(2,3)20-13(19)18-7-5-4-6-15-8-12-9-16-11-17-10-12/h4-5,9-11,15H,6-8H2,1-3H3,(H,18,19)/b5-4+
InChIKeyXKQLAMHUQOFCTC-SNAWJCMRSA-N
XLogP1.65
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(pyrimidin-5-ylmethylamino)ethyl]carbamate
CID 103740122
tert-butyl N-[(E)-4-[(5-bromo-3-pyridinyl)methylamino]but-2-enyl]carbamate
CID 107253146
tert-butyl N-[(E)-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]but-2-enyl]carbamate
CID 107252707
tert-butyl N-[(E)-4-[(1-propan-2-ylpyrazol-4-yl)methylamino]but-2-enyl]carbamate
CID 107299180
tert-butyl N-[(E)-4-[[4-(difluoromethyl)phenyl]methylamino]but-2-enyl]carbamate
CID 107253306
tert-butyl N-[(E)-4-[(2,3,4-trihydroxyphenyl)methylamino]but-2-enyl]carbamate
CID 107731069
tert-butyl N-[(E)-4-[(3-chloro-5-fluorophenyl)methylamino]but-2-enyl]carbamate
CID 107253317
tert-butyl N-[(E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enyl]carbamate
CID 107253311
tert-butyl N-[(E)-4-(thiophen-2-ylmethylamino)but-2-enyl]carbamate
CID 107253094
tert-butyl N-[(E)-4-[(1-methylpyrrol-2-yl)methylamino]but-2-enyl]carbamate
CID 107253108
tert-butyl N-[2-cyclopentyl-2-(pyrimidin-5-ylmethylamino)ethyl]carbamate
CID 106834314
tert-butyl N-[(E)-4-[(5-chloro-2-fluorophenyl)methylamino]but-2-enyl]carbamate
CID 107253184

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-(pyrimidin-5-ylmethylamino)but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-(pyrimidin-5-ylmethylamino)but-2-enyl]carbamate (CID 107252697) is tert-butyl N-[(E)-4-(pyrimidin-5-ylmethylamino)but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-(pyrimidin-5-ylmethylamino)but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-(pyrimidin-5-ylmethylamino)but-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C=C/CNCc1cncnc1.
What is the InChIKey of tert-butyl N-[(E)-4-(pyrimidin-5-ylmethylamino)but-2-enyl]carbamate?
The InChIKey is XKQLAMHUQOFCTC-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-14(2,3)20-13(19)18-7-5-4-6-15-8-12-9-16-11-17-10-12/h4-5,9-11,15H,6-8H2,1-3H3,(H,18,19)/b5-4+.
What are the key properties of tert-butyl N-[(E)-4-(pyrimidin-5-ylmethylamino)but-2-enyl]carbamate?
tert-butyl N-[(E)-4-(pyrimidin-5-ylmethylamino)but-2-enyl]carbamate has a molecular weight of 278.36 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-(pyrimidin-5-ylmethylamino)but-2-enyl]carbamate is sourced from PubChem (CID 107252697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).