tert-butyl N-[1-(9-bromo-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)azetidin-3-yl]-N-methylcarbamate

C18H21BrN6O2 — CID 58475977

IUPACtert-butyl N-[1-(9-bromo-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)azetidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CN(c2nc3ccc(Br)cc3c3ncnn23)C1
InChIInChI=1S/C18H21BrN6O2/c1-18(2,3)27-17(26)23(4)12-8-24(9-12)16-22-14-6-5-11(19)7-13(14)15-20-10-21-25(15)16/h5-7,10,12H,8-9H2,1-4H3
InChIKeyUBXONLISRJDPDN-UHFFFAOYSA-N
MW433.31 g/mol
LogP3.10
Rot. Bonds2

About tert-butyl N-[1-(9-bromo-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)azetidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-(9-bromo-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)azetidin-3-yl]-N-methylcarbamate (PubChem CID 58475977) has the molecular formula C18H21BrN6O2 and a molecular weight of 433.31 g/mol. Its IUPAC name is tert-butyl N-[1-(9-bromo-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)azetidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(9-bromo-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)azetidin-3-yl]-N-methylcarbamate
PubChem CID58475977
Molecular FormulaC18H21BrN6O2
Molecular Weight433.31 g/mol
Exact Mass432.09
IUPAC Nametert-butyl N-[1-(9-bromo-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)azetidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CN(c2nc3ccc(Br)cc3c3ncnn23)C1
InChIInChI=1S/C18H21BrN6O2/c1-18(2,3)27-17(26)23(4)12-8-24(9-12)16-22-14-6-5-11(19)7-13(14)15-20-10-21-25(15)16/h5-7,10,12H,8-9H2,1-4H3
InChIKeyUBXONLISRJDPDN-UHFFFAOYSA-N
XLogP3.10
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(9-bromo-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)azetidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-(9-bromo-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)azetidin-3-yl]-N-methylcarbamate (CID 58475977) is tert-butyl N-[1-(9-bromo-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)azetidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-(9-bromo-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)azetidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-(9-bromo-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)azetidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CN(c2nc3ccc(Br)cc3c3ncnn23)C1.
What is the InChIKey of tert-butyl N-[1-(9-bromo-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)azetidin-3-yl]-N-methylcarbamate?
The InChIKey is UBXONLISRJDPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN6O2/c1-18(2,3)27-17(26)23(4)12-8-24(9-12)16-22-14-6-5-11(19)7-13(14)15-20-10-21-25(15)16/h5-7,10,12H,8-9H2,1-4H3.
What are the key properties of tert-butyl N-[1-(9-bromo-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)azetidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-(9-bromo-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)azetidin-3-yl]-N-methylcarbamate has a molecular weight of 433.31 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(9-bromo-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)azetidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 58475977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).