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

C17H18BrF2N3O2 — CID 71184994

IUPACtert-butyl N-[2-(5-bromopyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(c1cc(F)cc(F)c1)c1ncncc1Br
InChIInChI=1S/C17H18BrF2N3O2/c1-17(2,3)25-16(24)22-7-13(15-14(18)8-21-9-23-15)10-4-11(19)6-12(20)5-10/h4-6,8-9,13H,7H2,1-3H3,(H,22,24)
InChIKeyBMMQJJNNPAIIAV-UHFFFAOYSA-N
MW414.25 g/mol
LogP4.17
Rot. Bonds4

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

tert-butyl N-[2-(5-bromopyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate (PubChem CID 71184994) has the molecular formula C17H18BrF2N3O2 and a molecular weight of 414.25 g/mol. Its IUPAC name is tert-butyl N-[2-(5-bromopyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-bromopyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate
PubChem CID71184994
Molecular FormulaC17H18BrF2N3O2
Molecular Weight414.25 g/mol
Exact Mass413.06
IUPAC Nametert-butyl N-[2-(5-bromopyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(c1cc(F)cc(F)c1)c1ncncc1Br
InChIInChI=1S/C17H18BrF2N3O2/c1-17(2,3)25-16(24)22-7-13(15-14(18)8-21-9-23-15)10-4-11(19)6-12(20)5-10/h4-6,8-9,13H,7H2,1-3H3,(H,22,24)
InChIKeyBMMQJJNNPAIIAV-UHFFFAOYSA-N
XLogP4.17
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 ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-bromopyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-bromopyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate (CID 71184994) is tert-butyl N-[2-(5-bromopyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-bromopyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-bromopyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate is CC(C)(C)OC(=O)NCC(c1cc(F)cc(F)c1)c1ncncc1Br.
What is the InChIKey of tert-butyl N-[2-(5-bromopyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate?
The InChIKey is BMMQJJNNPAIIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF2N3O2/c1-17(2,3)25-16(24)22-7-13(15-14(18)8-21-9-23-15)10-4-11(19)6-12(20)5-10/h4-6,8-9,13H,7H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl N-[2-(5-bromopyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate?
tert-butyl N-[2-(5-bromopyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate has a molecular weight of 414.25 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-bromopyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 71184994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).