tert-butyl N-[4-(6-oxo-1H-pyrimidin-5-yl)but-3-enyl]carbamate

C13H19N3O3 — CID 170489899

IUPACtert-butyl N-[4-(6-oxo-1H-pyrimidin-5-yl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1cnc[nH]c1=O
InChIInChI=1S/C13H19N3O3/c1-13(2,3)19-12(18)15-7-5-4-6-10-8-14-9-16-11(10)17/h4,6,8-9H,5,7H2,1-3H3,(H,15,18)(H,14,16,17)
InChIKeyDTIUTKACGBHTQW-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.70
Rot. Bonds4

About tert-butyl N-[4-(6-oxo-1H-pyrimidin-5-yl)but-3-enyl]carbamate

tert-butyl N-[4-(6-oxo-1H-pyrimidin-5-yl)but-3-enyl]carbamate (PubChem CID 170489899) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is tert-butyl N-[4-(6-oxo-1H-pyrimidin-5-yl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(6-oxo-1H-pyrimidin-5-yl)but-3-enyl]carbamate
PubChem CID170489899
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Nametert-butyl N-[4-(6-oxo-1H-pyrimidin-5-yl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1cnc[nH]c1=O
InChIInChI=1S/C13H19N3O3/c1-13(2,3)19-12(18)15-7-5-4-6-10-8-14-9-16-11(10)17/h4,6,8-9H,5,7H2,1-3H3,(H,15,18)(H,14,16,17)
InChIKeyDTIUTKACGBHTQW-UHFFFAOYSA-N
XLogP1.70
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.70
H-Bond Donors ≤ 52
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-[4-(6-oxo-1H-pyrimidin-5-yl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(6-oxo-1H-pyrimidin-5-yl)but-3-enyl]carbamate (CID 170489899) is tert-butyl N-[4-(6-oxo-1H-pyrimidin-5-yl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(6-oxo-1H-pyrimidin-5-yl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(6-oxo-1H-pyrimidin-5-yl)but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1cnc[nH]c1=O.
What is the InChIKey of tert-butyl N-[4-(6-oxo-1H-pyrimidin-5-yl)but-3-enyl]carbamate?
The InChIKey is DTIUTKACGBHTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-13(2,3)19-12(18)15-7-5-4-6-10-8-14-9-16-11(10)17/h4,6,8-9H,5,7H2,1-3H3,(H,15,18)(H,14,16,17).
What are the key properties of tert-butyl N-[4-(6-oxo-1H-pyrimidin-5-yl)but-3-enyl]carbamate?
tert-butyl N-[4-(6-oxo-1H-pyrimidin-5-yl)but-3-enyl]carbamate has a molecular weight of 265.31 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(6-oxo-1H-pyrimidin-5-yl)but-3-enyl]carbamate is sourced from PubChem (CID 170489899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).