tert-butyl N-[(E)-4-pyrimidin-5-ylbut-3-enyl]carbamate

C13H19N3O2 — CID 18689784

IUPACtert-butyl N-[(E)-4-pyrimidin-5-ylbut-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC/C=C/c1cncnc1
InChIInChI=1S/C13H19N3O2/c1-13(2,3)18-12(17)16-7-5-4-6-11-8-14-10-15-9-11/h4,6,8-10H,5,7H2,1-3H3,(H,16,17)/b6-4+
InChIKeySSTOZXSFSZMUON-GQCTYLIASA-N
MW249.31 g/mol
LogP2.40
Rot. Bonds4

About tert-butyl N-[(E)-4-pyrimidin-5-ylbut-3-enyl]carbamate

tert-butyl N-[(E)-4-pyrimidin-5-ylbut-3-enyl]carbamate (PubChem CID 18689784) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-pyrimidin-5-ylbut-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-pyrimidin-5-ylbut-3-enyl]carbamate
PubChem CID18689784
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Nametert-butyl N-[(E)-4-pyrimidin-5-ylbut-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC/C=C/c1cncnc1
InChIInChI=1S/C13H19N3O2/c1-13(2,3)18-12(17)16-7-5-4-6-11-8-14-10-15-9-11/h4,6,8-10H,5,7H2,1-3H3,(H,16,17)/b6-4+
InChIKeySSTOZXSFSZMUON-GQCTYLIASA-N
XLogP2.40
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-pyrimidin-5-ylbut-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-pyrimidin-5-ylbut-3-enyl]carbamate (CID 18689784) is tert-butyl N-[(E)-4-pyrimidin-5-ylbut-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-pyrimidin-5-ylbut-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-pyrimidin-5-ylbut-3-enyl]carbamate is CC(C)(C)OC(=O)NCC/C=C/c1cncnc1.
What is the InChIKey of tert-butyl N-[(E)-4-pyrimidin-5-ylbut-3-enyl]carbamate?
The InChIKey is SSTOZXSFSZMUON-GQCTYLIASA-N. The full InChI is InChI=1S/C13H19N3O2/c1-13(2,3)18-12(17)16-7-5-4-6-11-8-14-10-15-9-11/h4,6,8-10H,5,7H2,1-3H3,(H,16,17)/b6-4+.
What are the key properties of tert-butyl N-[(E)-4-pyrimidin-5-ylbut-3-enyl]carbamate?
tert-butyl N-[(E)-4-pyrimidin-5-ylbut-3-enyl]carbamate has a molecular weight of 249.31 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-pyrimidin-5-ylbut-3-enyl]carbamate is sourced from PubChem (CID 18689784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).