tert-butyl N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]carbamate

C15H15BrClN3O3 — CID 57334481

IUPACtert-butyl N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Oc2nc(Cl)ncc2Br)c1
InChIInChI=1S/C15H15BrClN3O3/c1-15(2,3)23-14(21)19-9-5-4-6-10(7-9)22-12-11(16)8-18-13(17)20-12/h4-8H,1-3H3,(H,19,21)
InChIKeyNELXYQFDHAETSK-UHFFFAOYSA-N
MW400.66 g/mol
LogP5.03
Rot. Bonds3

About tert-butyl N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]carbamate

tert-butyl N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]carbamate (PubChem CID 57334481) has the molecular formula C15H15BrClN3O3 and a molecular weight of 400.66 g/mol. Its IUPAC name is tert-butyl N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]carbamate
PubChem CID57334481
Molecular FormulaC15H15BrClN3O3
Molecular Weight400.66 g/mol
Exact Mass399.00
IUPAC Nametert-butyl N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Oc2nc(Cl)ncc2Br)c1
InChIInChI=1S/C15H15BrClN3O3/c1-15(2,3)23-14(21)19-9-5-4-6-10(7-9)22-12-11(16)8-18-13(17)20-12/h4-8H,1-3H3,(H,19,21)
InChIKeyNELXYQFDHAETSK-UHFFFAOYSA-N
XLogP5.03
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.66
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]carbamate
CID 87629672
tert-butyl N-[3-[(2-chloro-4-pyridinyl)oxy]phenyl]carbamate
CID 91109215
tert-butyl N-[3-[(5-amino-2-pyridinyl)oxy]phenyl]carbamate
CID 57387079
tert-butyl N-[3-(2-aminopyrimidin-4-yl)oxyphenyl]carbamate
CID 133062095
tert-butyl N-(3-ethoxyphenyl)carbamate
CID 17098158
tert-butyl N-(5-bromo-6-methoxy-3-pyridinyl)carbamate
CID 73010774
tert-butyl N-[3-(4-amino-2-chlorophenoxy)phenyl]carbamate
CID 69161019
methyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]pyrimidine-2-carboxylate
CID 69411937
tert-butyl N-[3-[(3-pyridin-4-yloxyphenyl)carbamoyl]phenyl]carbamate
CID 157042654
tert-butyl N-[3-(2-chloro-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate
CID 90382991
tert-butyl N-[3-(2-chloro-4-nitrophenoxy)phenyl]carbamate
CID 165179916
tert-butyl N-[3-[(5-aminopyrimidin-2-yl)amino]phenyl]carbamate
CID 90378489

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]carbamate (CID 57334481) is tert-butyl N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(Oc2nc(Cl)ncc2Br)c1.
What is the InChIKey of tert-butyl N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]carbamate?
The InChIKey is NELXYQFDHAETSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClN3O3/c1-15(2,3)23-14(21)19-9-5-4-6-10(7-9)22-12-11(16)8-18-13(17)20-12/h4-8H,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]carbamate?
tert-butyl N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]carbamate has a molecular weight of 400.66 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]carbamate is sourced from PubChem (CID 57334481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).