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

C13H19N3O3 — CID 140811934

IUPACtert-butyl N-[4-(6-oxo-1H-pyrimidin-4-yl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1cc(=O)[nH]cn1
InChIInChI=1S/C13H19N3O3/c1-13(2,3)19-12(18)14-7-5-4-6-10-8-11(17)16-9-15-10/h4,6,8-9H,5,7H2,1-3H3,(H,14,18)(H,15,16,17)
InChIKeyMVOFEZGJEPVWNV-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.70
Rot. Bonds4

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

tert-butyl N-[4-(6-oxo-1H-pyrimidin-4-yl)but-3-enyl]carbamate (PubChem CID 140811934) 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-4-yl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(6-oxo-1H-pyrimidin-4-yl)but-3-enyl]carbamate
PubChem CID140811934
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Nametert-butyl N-[4-(6-oxo-1H-pyrimidin-4-yl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1cc(=O)[nH]cn1
InChIInChI=1S/C13H19N3O3/c1-13(2,3)19-12(18)14-7-5-4-6-10-8-11(17)16-9-15-10/h4,6,8-9H,5,7H2,1-3H3,(H,14,18)(H,15,16,17)
InChIKeyMVOFEZGJEPVWNV-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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Related Compounds

tert-butyl N-[4-(6-methoxypyridazin-3-yl)but-3-enyl]carbamate
CID 170490124
tert-butyl N-[(E)-4-trimethylsilylbut-3-enyl]carbamate
CID 10538218
tert-butyl N-[4-(2,6-difluoro-4-pyridinyl)but-3-enyl]carbamate
CID 170491540
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]pyridine-2-carboxylate
CID 170490901
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzene-1,3-dicarboxylic acid
CID 170491283
tert-butyl N-[4-(5-chloro-3-methyl-2-pyridinyl)but-3-enyl]carbamate
CID 170490142
tert-butyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate
CID 170490185
tert-butyl N-[4-(2,3,5,6-tetrafluorophenyl)but-3-enyl]carbamate
CID 170490689
tert-butyl N-[4-(3-fluorophenyl)but-3-enyl]carbamate
CID 170489856
tert-butyl N-[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]but-3-enyl]carbamate
CID 170490429
tert-butyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate
CID 170490180
tert-butyl N-[4-(5-fluoro-2-methoxy-3-pyridinyl)but-3-enyl]carbamate
CID 170490540

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(6-oxo-1H-pyrimidin-4-yl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(6-oxo-1H-pyrimidin-4-yl)but-3-enyl]carbamate (CID 140811934) is tert-butyl N-[4-(6-oxo-1H-pyrimidin-4-yl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(6-oxo-1H-pyrimidin-4-yl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(6-oxo-1H-pyrimidin-4-yl)but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1cc(=O)[nH]cn1.
What is the InChIKey of tert-butyl N-[4-(6-oxo-1H-pyrimidin-4-yl)but-3-enyl]carbamate?
The InChIKey is MVOFEZGJEPVWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-13(2,3)19-12(18)14-7-5-4-6-10-8-11(17)16-9-15-10/h4,6,8-9H,5,7H2,1-3H3,(H,14,18)(H,15,16,17).
What are the key properties of tert-butyl N-[4-(6-oxo-1H-pyrimidin-4-yl)but-3-enyl]carbamate?
tert-butyl N-[4-(6-oxo-1H-pyrimidin-4-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-4-yl)but-3-enyl]carbamate is sourced from PubChem (CID 140811934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).