benzyl N-[2-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-2-oxoethyl]carbamate

C19H21BrN4O4 — CID 122258979

IUPACbenzyl N-[2-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-2-oxoethyl]carbamate
SMILESO=C(NCC(=O)N1CCCC(Oc2ncc(Br)cn2)C1)OCc1ccccc1
InChIInChI=1S/C19H21BrN4O4/c20-15-9-21-18(22-10-15)28-16-7-4-8-24(12-16)17(25)11-23-19(26)27-13-14-5-2-1-3-6-14/h1-3,5-6,9-10,16H,4,7-8,11-13H2,(H,23,26)
InChIKeyAGZIJLOGIBONEX-UHFFFAOYSA-N
MW449.31 g/mol
LogP2.54
Rot. Bonds6

About benzyl N-[2-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-2-oxoethyl]carbamate

benzyl N-[2-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 122258979) has the molecular formula C19H21BrN4O4 and a molecular weight of 449.31 g/mol. Its IUPAC name is benzyl N-[2-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-2-oxoethyl]carbamate
PubChem CID122258979
Molecular FormulaC19H21BrN4O4
Molecular Weight449.31 g/mol
Exact Mass448.07
IUPAC Namebenzyl N-[2-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-2-oxoethyl]carbamate
SMILESO=C(NCC(=O)N1CCCC(Oc2ncc(Br)cn2)C1)OCc1ccccc1
InChIInChI=1S/C19H21BrN4O4/c20-15-9-21-18(22-10-15)28-16-7-4-8-24(12-16)17(25)11-23-19(26)27-13-14-5-2-1-3-6-14/h1-3,5-6,9-10,16H,4,7-8,11-13H2,(H,23,26)
InChIKeyAGZIJLOGIBONEX-UHFFFAOYSA-N
XLogP2.54
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[2-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-2-oxoethyl]carbamate
CID 122260418
1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-3-(3-chlorophenyl)propan-1-one
CID 122259026
3-(5-bromopyrimidin-2-yl)oxy-N-(2-phenylethyl)pyrrolidine-1-carboxamide
CID 126850690
benzyl N-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]carbamate;hydrochloride
CID 126843068
1-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-2-phenylethanone
CID 122268069
1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-2-pyridin-3-yloxyethanone
CID 122258729
benzyl N-[2-oxo-2-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethyl]carbamate
CID 95338572
3-(5-bromopyrimidin-2-yl)oxy-N-(2-methoxyethyl)piperidine-1-carboxamide
CID 122259108
[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 122160997
1-[3-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 122258750
benzyl 3-(5-fluoropyrimidin-2-yl)oxypyrrolidine-1-carboxylate
CID 121017645
benzyl N-[2-(3-ethyl-4-hydroxypyrrolidin-1-yl)-2-oxoethyl]carbamate
CID 59347253

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-2-oxoethyl]carbamate (CID 122258979) is benzyl N-[2-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-2-oxoethyl]carbamate is O=C(NCC(=O)N1CCCC(Oc2ncc(Br)cn2)C1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is AGZIJLOGIBONEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O4/c20-15-9-21-18(22-10-15)28-16-7-4-8-24(12-16)17(25)11-23-19(26)27-13-14-5-2-1-3-6-14/h1-3,5-6,9-10,16H,4,7-8,11-13H2,(H,23,26).
What are the key properties of benzyl N-[2-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-2-oxoethyl]carbamate?
benzyl N-[2-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 449.31 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 122258979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).