tert-butyl N-[4-[(5-chloropyrimidin-2-yl)amino]but-2-enyl]carbamate

C13H19ClN4O2 — CID 127265876

IUPACtert-butyl N-[4-[(5-chloropyrimidin-2-yl)amino]but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=CCNc1ncc(Cl)cn1
InChIInChI=1S/C13H19ClN4O2/c1-13(2,3)20-12(19)16-7-5-4-6-15-11-17-8-10(14)9-18-11/h4-5,8-9H,6-7H2,1-3H3,(H,16,19)(H,15,17,18)
InChIKeyJJGDRVLBNOBQHX-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.62
Rot. Bonds5

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

tert-butyl N-[4-[(5-chloropyrimidin-2-yl)amino]but-2-enyl]carbamate (PubChem CID 127265876) has the molecular formula C13H19ClN4O2 and a molecular weight of 298.77 g/mol. Its IUPAC name is tert-butyl N-[4-[(5-chloropyrimidin-2-yl)amino]but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(5-chloropyrimidin-2-yl)amino]but-2-enyl]carbamate
PubChem CID127265876
Molecular FormulaC13H19ClN4O2
Molecular Weight298.77 g/mol
Exact Mass298.12
IUPAC Nametert-butyl N-[4-[(5-chloropyrimidin-2-yl)amino]but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=CCNc1ncc(Cl)cn1
InChIInChI=1S/C13H19ClN4O2/c1-13(2,3)20-12(19)16-7-5-4-6-15-11-17-8-10(14)9-18-11/h4-5,8-9H,6-7H2,1-3H3,(H,16,19)(H,15,17,18)
InChIKeyJJGDRVLBNOBQHX-UHFFFAOYSA-N
XLogP2.62
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(5-chloropyrimidin-2-yl)amino]but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(5-chloropyrimidin-2-yl)amino]but-2-enyl]carbamate (CID 127265876) is tert-butyl N-[4-[(5-chloropyrimidin-2-yl)amino]but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(5-chloropyrimidin-2-yl)amino]but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(5-chloropyrimidin-2-yl)amino]but-2-enyl]carbamate is CC(C)(C)OC(=O)NCC=CCNc1ncc(Cl)cn1.
What is the InChIKey of tert-butyl N-[4-[(5-chloropyrimidin-2-yl)amino]but-2-enyl]carbamate?
The InChIKey is JJGDRVLBNOBQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O2/c1-13(2,3)20-12(19)16-7-5-4-6-15-11-17-8-10(14)9-18-11/h4-5,8-9H,6-7H2,1-3H3,(H,16,19)(H,15,17,18).
What are the key properties of tert-butyl N-[4-[(5-chloropyrimidin-2-yl)amino]but-2-enyl]carbamate?
tert-butyl N-[4-[(5-chloropyrimidin-2-yl)amino]but-2-enyl]carbamate has a molecular weight of 298.77 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(5-chloropyrimidin-2-yl)amino]but-2-enyl]carbamate is sourced from PubChem (CID 127265876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).