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

C13H19N3O4 — CID 170490120

IUPACtert-butyl N-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1c(O)nc[nH]c1=O
InChIInChI=1S/C13H19N3O4/c1-13(2,3)20-12(19)14-7-5-4-6-9-10(17)15-8-16-11(9)18/h4,6,8H,5,7H2,1-3H3,(H,14,19)(H2,15,16,17,18)
InChIKeyGPCJRBJPOZNIAJ-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.40
Rot. Bonds4

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

tert-butyl N-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enyl]carbamate (PubChem CID 170490120) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is tert-butyl N-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enyl]carbamate
PubChem CID170490120
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Nametert-butyl N-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1c(O)nc[nH]c1=O
InChIInChI=1S/C13H19N3O4/c1-13(2,3)20-12(19)14-7-5-4-6-9-10(17)15-8-16-11(9)18/h4,6,8H,5,7H2,1-3H3,(H,14,19)(H2,15,16,17,18)
InChIKeyGPCJRBJPOZNIAJ-UHFFFAOYSA-N
XLogP1.40
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enyl]carbamate (CID 170490120) is tert-butyl N-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1c(O)nc[nH]c1=O.
What is the InChIKey of tert-butyl N-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enyl]carbamate?
The InChIKey is GPCJRBJPOZNIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-13(2,3)20-12(19)14-7-5-4-6-9-10(17)15-8-16-11(9)18/h4,6,8H,5,7H2,1-3H3,(H,14,19)(H2,15,16,17,18).
What are the key properties of tert-butyl N-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enyl]carbamate?
tert-butyl N-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enyl]carbamate has a molecular weight of 281.31 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)but-3-enyl]carbamate is sourced from PubChem (CID 170490120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).