tert-butyl N-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl]carbamate

C11H16ClFN4O2 — CID 88852897

IUPACtert-butyl N-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1nc(Cl)ncc1F
InChIInChI=1S/C11H16ClFN4O2/c1-11(2,3)19-10(18)15-5-4-14-8-7(13)6-16-9(12)17-8/h6H,4-5H2,1-3H3,(H,15,18)(H,14,16,17)
InChIKeyLXMNKEMWIPCPIJ-UHFFFAOYSA-N
MW290.73 g/mol
LogP2.21
Rot. Bonds4

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

tert-butyl N-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl]carbamate (PubChem CID 88852897) has the molecular formula C11H16ClFN4O2 and a molecular weight of 290.73 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl]carbamate
PubChem CID88852897
Molecular FormulaC11H16ClFN4O2
Molecular Weight290.73 g/mol
Exact Mass290.09
IUPAC Nametert-butyl N-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1nc(Cl)ncc1F
InChIInChI=1S/C11H16ClFN4O2/c1-11(2,3)19-10(18)15-5-4-14-8-7(13)6-16-9(12)17-8/h6H,4-5H2,1-3H3,(H,15,18)(H,14,16,17)
InChIKeyLXMNKEMWIPCPIJ-UHFFFAOYSA-N
XLogP2.21
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 52.21
H-Bond Donors ≤ 52
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-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl]carbamate (CID 88852897) is tert-butyl N-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1nc(Cl)ncc1F.
What is the InChIKey of tert-butyl N-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl]carbamate?
The InChIKey is LXMNKEMWIPCPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClFN4O2/c1-11(2,3)19-10(18)15-5-4-14-8-7(13)6-16-9(12)17-8/h6H,4-5H2,1-3H3,(H,15,18)(H,14,16,17).
What are the key properties of tert-butyl N-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl]carbamate?
tert-butyl N-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl]carbamate has a molecular weight of 290.73 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]ethyl]carbamate is sourced from PubChem (CID 88852897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).