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

C13H19FN4O2 — CID 127265874

IUPACtert-butyl N-[4-[(5-fluoropyrimidin-2-yl)amino]but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=CCNc1ncc(F)cn1
InChIInChI=1S/C13H19FN4O2/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)
InChIKeyOLDDNWMXWSWBFR-UHFFFAOYSA-N
MW282.32 g/mol
LogP2.11
Rot. Bonds5

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

tert-butyl N-[4-[(5-fluoropyrimidin-2-yl)amino]but-2-enyl]carbamate (PubChem CID 127265874) has the molecular formula C13H19FN4O2 and a molecular weight of 282.32 g/mol. Its IUPAC name is tert-butyl N-[4-[(5-fluoropyrimidin-2-yl)amino]but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(5-fluoropyrimidin-2-yl)amino]but-2-enyl]carbamate
PubChem CID127265874
Molecular FormulaC13H19FN4O2
Molecular Weight282.32 g/mol
Exact Mass282.15
IUPAC Nametert-butyl N-[4-[(5-fluoropyrimidin-2-yl)amino]but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=CCNc1ncc(F)cn1
InChIInChI=1S/C13H19FN4O2/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)
InChIKeyOLDDNWMXWSWBFR-UHFFFAOYSA-N
XLogP2.11
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

US10647686, Example 1
CID 114518258
tert-butyl N-(4-fluoropyrimidin-2-yl)-N-propylcarbamate
CID 121444062
tert-butyl N-(3-((6-fluoropyrimidin-4-yl)amino)propyl)carbamate
CID 114518267
tert-butyl N-{2-[(6-fluoropyrimidin-4-yl)amino]ethyl}carbamate
CID 114518300
tert-butyl N-[2-(5-fluoropyrimidin-2-yl)propan-2-yl]carbamate
CID 167721913
Carbamic acid, N-(1-(2-chloro-5-fluoro-4-pyrimidinyl)-4-piperidinyl)-, 1,1-dimethylethyl ester
CID 56763778
(2-methyl-4-pyrimidin-5-ylbut-3-yn-2-yl) N-methylcarbamate
CID 2726949
tert-Butyl pyrimidin-2-ylcarbamate
CID 10976384
Tert-butyl N-(pyrimidin-4-YL)carbamate
CID 86810506
tert-butyl N-propyl-N-pyrimidin-2-ylcarbamate
CID 135085840
tert-butyl N-[4-[(5-chloropyrimidin-2-yl)amino]but-2-enyl]carbamate
CID 127265876
O-(4-Amino-5-fluoropyrimidin-2-yl)-tert-butyl N-methyl-N-hydroxycarbamate
CID 57818553

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(5-fluoropyrimidin-2-yl)amino]but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(5-fluoropyrimidin-2-yl)amino]but-2-enyl]carbamate (CID 127265874) is tert-butyl N-[4-[(5-fluoropyrimidin-2-yl)amino]but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(5-fluoropyrimidin-2-yl)amino]but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(5-fluoropyrimidin-2-yl)amino]but-2-enyl]carbamate is CC(C)(C)OC(=O)NCC=CCNc1ncc(F)cn1.
What is the InChIKey of tert-butyl N-[4-[(5-fluoropyrimidin-2-yl)amino]but-2-enyl]carbamate?
The InChIKey is OLDDNWMXWSWBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4O2/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-fluoropyrimidin-2-yl)amino]but-2-enyl]carbamate?
tert-butyl N-[4-[(5-fluoropyrimidin-2-yl)amino]but-2-enyl]carbamate has a molecular weight of 282.32 g/mol, XLogP of 2.11, 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-fluoropyrimidin-2-yl)amino]but-2-enyl]carbamate is sourced from PubChem (CID 127265874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).