tert-butyl N-[2-(5-bromo-6-methoxypyrimidin-4-yl)oxyethyl]carbamate;fluorobenzene

C18H23BrFN3O4 — CID 178061372

IUPACtert-butyl N-[2-(5-bromo-6-methoxypyrimidin-4-yl)oxyethyl]carbamate;fluorobenzene
SMILESCOc1ncnc(OCCNC(=O)OC(C)(C)C)c1Br.Fc1ccccc1
InChIInChI=1S/C12H18BrN3O4.C6H5F/c1-12(2,3)20-11(17)14-5-6-19-10-8(13)9(18-4)15-7-16-10;7-6-4-2-1-3-5-6/h7H,5-6H2,1-4H3,(H,14,17);1-5H
InChIKeyZQVSGMCMPIXKJY-UHFFFAOYSA-N
MW444.30 g/mol
LogP3.98
Rot. Bonds5

About tert-butyl N-[2-(5-bromo-6-methoxypyrimidin-4-yl)oxyethyl]carbamate;fluorobenzene

tert-butyl N-[2-(5-bromo-6-methoxypyrimidin-4-yl)oxyethyl]carbamate;fluorobenzene (PubChem CID 178061372) has the molecular formula C18H23BrFN3O4 and a molecular weight of 444.30 g/mol. Its IUPAC name is tert-butyl N-[2-(5-bromo-6-methoxypyrimidin-4-yl)oxyethyl]carbamate;fluorobenzene.

Molecular Properties

Compound Nametert-butyl N-[2-(5-bromo-6-methoxypyrimidin-4-yl)oxyethyl]carbamate;fluorobenzene
PubChem CID178061372
Molecular FormulaC18H23BrFN3O4
Molecular Weight444.30 g/mol
Exact Mass443.09
IUPAC Nametert-butyl N-[2-(5-bromo-6-methoxypyrimidin-4-yl)oxyethyl]carbamate;fluorobenzene
SMILESCOc1ncnc(OCCNC(=O)OC(C)(C)C)c1Br.Fc1ccccc1
InChIInChI=1S/C12H18BrN3O4.C6H5F/c1-12(2,3)20-11(17)14-5-6-19-10-8(13)9(18-4)15-7-16-10;7-6-4-2-1-3-5-6/h7H,5-6H2,1-4H3,(H,14,17);1-5H
InChIKeyZQVSGMCMPIXKJY-UHFFFAOYSA-N
XLogP3.98
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.30
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(5-fluoro-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate
CID 15453940
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
tert-butyl N-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]carbamate
CID 90434725
tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
CID 138986153
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenyl-1,2-oxazole-4-carboxylic acid
CID 19596598
5-bromo-1,2-benzoxazol-3-one;tert-butyl N-[2-[(5-bromo-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate
CID 157334244
tert-butyl N-[3-[2-(2-methoxyphenoxy)ethylamino]-3-oxopropyl]carbamate
CID 38455025
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
tert-butyl N-[2-(6-chloropyrimidin-4-yl)oxyethyl]carbamate
CID 175662867
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
tert-butyl N-[2-[[4-(methylcarbamoyl)-5-phenyl-1,2-oxazol-3-yl]oxy]ethyl]carbamate
CID 19596513

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-bromo-6-methoxypyrimidin-4-yl)oxyethyl]carbamate;fluorobenzene?
The IUPAC name of tert-butyl N-[2-(5-bromo-6-methoxypyrimidin-4-yl)oxyethyl]carbamate;fluorobenzene (CID 178061372) is tert-butyl N-[2-(5-bromo-6-methoxypyrimidin-4-yl)oxyethyl]carbamate;fluorobenzene.
What is the SMILES notation for tert-butyl N-[2-(5-bromo-6-methoxypyrimidin-4-yl)oxyethyl]carbamate;fluorobenzene?
The canonical SMILES for tert-butyl N-[2-(5-bromo-6-methoxypyrimidin-4-yl)oxyethyl]carbamate;fluorobenzene is COc1ncnc(OCCNC(=O)OC(C)(C)C)c1Br.Fc1ccccc1.
What is the InChIKey of tert-butyl N-[2-(5-bromo-6-methoxypyrimidin-4-yl)oxyethyl]carbamate;fluorobenzene?
The InChIKey is ZQVSGMCMPIXKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O4.C6H5F/c1-12(2,3)20-11(17)14-5-6-19-10-8(13)9(18-4)15-7-16-10;7-6-4-2-1-3-5-6/h7H,5-6H2,1-4H3,(H,14,17);1-5H.
What are the key properties of tert-butyl N-[2-(5-bromo-6-methoxypyrimidin-4-yl)oxyethyl]carbamate;fluorobenzene?
tert-butyl N-[2-(5-bromo-6-methoxypyrimidin-4-yl)oxyethyl]carbamate;fluorobenzene has a molecular weight of 444.30 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-bromo-6-methoxypyrimidin-4-yl)oxyethyl]carbamate;fluorobenzene is sourced from PubChem (CID 178061372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).