tert-butyl N-[1-(5-bromopyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate

C17H18BrF2N3O2 — CID 78035804

IUPACtert-butyl N-[1-(5-bromopyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)c1ncncc1Br
InChIInChI=1S/C17H18BrF2N3O2/c1-17(2,3)25-16(24)23-14(15-13(18)8-21-9-22-15)6-10-4-11(19)7-12(20)5-10/h4-5,7-9,14H,6H2,1-3H3,(H,23,24)
InChIKeyAVJAWZHVERYSHS-UHFFFAOYSA-N
MW414.25 g/mol
LogP4.33
Rot. Bonds4

About tert-butyl N-[1-(5-bromopyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate

tert-butyl N-[1-(5-bromopyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate (PubChem CID 78035804) has the molecular formula C17H18BrF2N3O2 and a molecular weight of 414.25 g/mol. Its IUPAC name is tert-butyl N-[1-(5-bromopyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-bromopyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate
PubChem CID78035804
Molecular FormulaC17H18BrF2N3O2
Molecular Weight414.25 g/mol
Exact Mass413.06
IUPAC Nametert-butyl N-[1-(5-bromopyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)c1ncncc1Br
InChIInChI=1S/C17H18BrF2N3O2/c1-17(2,3)25-16(24)23-14(15-13(18)8-21-9-22-15)6-10-4-11(19)7-12(20)5-10/h4-5,7-9,14H,6H2,1-3H3,(H,23,24)
InChIKeyAVJAWZHVERYSHS-UHFFFAOYSA-N
XLogP4.33
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.25
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-bromopyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(5-bromopyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate (CID 78035804) is tert-butyl N-[1-(5-bromopyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(5-bromopyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(5-bromopyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate is CC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)c1ncncc1Br.
What is the InChIKey of tert-butyl N-[1-(5-bromopyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate?
The InChIKey is AVJAWZHVERYSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF2N3O2/c1-17(2,3)25-16(24)23-14(15-13(18)8-21-9-22-15)6-10-4-11(19)7-12(20)5-10/h4-5,7-9,14H,6H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl N-[1-(5-bromopyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate?
tert-butyl N-[1-(5-bromopyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate has a molecular weight of 414.25 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-bromopyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 78035804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).