tert-butyl N-[4-(2-fluoropyrimidin-5-yl)but-3-enyl]carbamate

C13H18FN3O2 — CID 170489876

IUPACtert-butyl N-[4-(2-fluoropyrimidin-5-yl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1cnc(F)nc1
InChIInChI=1S/C13H18FN3O2/c1-13(2,3)19-12(18)15-7-5-4-6-10-8-16-11(14)17-9-10/h4,6,8-9H,5,7H2,1-3H3,(H,15,18)
InChIKeyQAXNODIYBYXUEJ-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.54
Rot. Bonds4

About tert-butyl N-[4-(2-fluoropyrimidin-5-yl)but-3-enyl]carbamate

tert-butyl N-[4-(2-fluoropyrimidin-5-yl)but-3-enyl]carbamate (PubChem CID 170489876) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is tert-butyl N-[4-(2-fluoropyrimidin-5-yl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-fluoropyrimidin-5-yl)but-3-enyl]carbamate
PubChem CID170489876
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Nametert-butyl N-[4-(2-fluoropyrimidin-5-yl)but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1cnc(F)nc1
InChIInChI=1S/C13H18FN3O2/c1-13(2,3)19-12(18)15-7-5-4-6-10-8-16-11(14)17-9-10/h4,6,8-9H,5,7H2,1-3H3,(H,15,18)
InChIKeyQAXNODIYBYXUEJ-UHFFFAOYSA-N
XLogP2.54
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.54
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-[4-(2-fluoropyrimidin-5-yl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-fluoropyrimidin-5-yl)but-3-enyl]carbamate (CID 170489876) is tert-butyl N-[4-(2-fluoropyrimidin-5-yl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-fluoropyrimidin-5-yl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-fluoropyrimidin-5-yl)but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1cnc(F)nc1.
What is the InChIKey of tert-butyl N-[4-(2-fluoropyrimidin-5-yl)but-3-enyl]carbamate?
The InChIKey is QAXNODIYBYXUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-13(2,3)19-12(18)15-7-5-4-6-10-8-16-11(14)17-9-10/h4,6,8-9H,5,7H2,1-3H3,(H,15,18).
What are the key properties of tert-butyl N-[4-(2-fluoropyrimidin-5-yl)but-3-enyl]carbamate?
tert-butyl N-[4-(2-fluoropyrimidin-5-yl)but-3-enyl]carbamate has a molecular weight of 267.30 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-fluoropyrimidin-5-yl)but-3-enyl]carbamate is sourced from PubChem (CID 170489876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).