tert-butyl N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-(2-hydroxyethyl)carbamate

C15H21BrN4O4 — CID 90448134

IUPACtert-butyl N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-(2-hydroxyethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCO)CCOc1ccn2ncc(Br)c2n1
InChIInChI=1S/C15H21BrN4O4/c1-15(2,3)24-14(22)19(6-8-21)7-9-23-12-4-5-20-13(18-12)11(16)10-17-20/h4-5,10,21H,6-9H2,1-3H3
InChIKeyLEYIXIGAMDQTFU-UHFFFAOYSA-N
MW401.26 g/mol
LogP2.10
Rot. Bonds6

About tert-butyl N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-(2-hydroxyethyl)carbamate

tert-butyl N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-(2-hydroxyethyl)carbamate (PubChem CID 90448134) has the molecular formula C15H21BrN4O4 and a molecular weight of 401.26 g/mol. Its IUPAC name is tert-butyl N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-(2-hydroxyethyl)carbamate
PubChem CID90448134
Molecular FormulaC15H21BrN4O4
Molecular Weight401.26 g/mol
Exact Mass400.07
IUPAC Nametert-butyl N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-(2-hydroxyethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCO)CCOc1ccn2ncc(Br)c2n1
InChIInChI=1S/C15H21BrN4O4/c1-15(2,3)24-14(22)19(6-8-21)7-9-23-12-4-5-20-13(18-12)11(16)10-17-20/h4-5,10,21H,6-9H2,1-3H3
InChIKeyLEYIXIGAMDQTFU-UHFFFAOYSA-N
XLogP2.10
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
CID 90296373
tert-butyl 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxypiperidine-1-carboxylate
CID 118975176
tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-(4-propan-2-ylphenyl)carbamate
CID 59662280
tert-butyl N-(2-hydroxyethyl)-N-[2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 554102
tert-butyl N-(3-bromo-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-hydroxyethyl)carbamate
CID 90176084
tert-butyl 5-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
CID 167436672
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 15541797
tert-butyl N-[(4-bromo-3-methylphenyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 70935034
tert-butyl (2S)-2-[[(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 86697430
tert-butyl N-(2-methoxyethyl)-N-[2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)ethyl]carbamate
CID 75396671
tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-[(3S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-3-yl]carbamate
CID 140807633
tert-butyl N-(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-methoxyethyl)carbamate
CID 118458700

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-(2-hydroxyethyl)carbamate?
The IUPAC name of tert-butyl N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-(2-hydroxyethyl)carbamate (CID 90448134) is tert-butyl N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-(2-hydroxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-(2-hydroxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-(2-hydroxyethyl)carbamate is CC(C)(C)OC(=O)N(CCO)CCOc1ccn2ncc(Br)c2n1.
What is the InChIKey of tert-butyl N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-(2-hydroxyethyl)carbamate?
The InChIKey is LEYIXIGAMDQTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4O4/c1-15(2,3)24-14(22)19(6-8-21)7-9-23-12-4-5-20-13(18-12)11(16)10-17-20/h4-5,10,21H,6-9H2,1-3H3.
What are the key properties of tert-butyl N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-(2-hydroxyethyl)carbamate?
tert-butyl N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-(2-hydroxyethyl)carbamate has a molecular weight of 401.26 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 90448134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).