tert-butyl N-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C22H24BrN3O5 — CID 58603319

IUPACtert-butyl N-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2oc(-c3ccccc3)c(Br)c12
InChIInChI=1S/C22H24BrN3O5/c1-21(2,3)30-19(27)26(20(28)31-22(4,5)6)17-14-15(23)16(13-10-8-7-9-11-13)29-18(14)25-12-24-17/h7-12H,1-6H3
InChIKeyIIBPUZPZKACGGG-UHFFFAOYSA-N
MW490.35 g/mol
LogP6.33
Rot. Bonds2

About tert-butyl N-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 58603319) has the molecular formula C22H24BrN3O5 and a molecular weight of 490.35 g/mol. Its IUPAC name is tert-butyl N-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID58603319
Molecular FormulaC22H24BrN3O5
Molecular Weight490.35 g/mol
Exact Mass489.09
IUPAC Nametert-butyl N-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2oc(-c3ccccc3)c(Br)c12
InChIInChI=1S/C22H24BrN3O5/c1-21(2,3)30-19(27)26(20(28)31-22(4,5)6)17-14-15(23)16(13-10-8-7-9-11-13)29-18(14)25-12-24-17/h7-12H,1-6H3
InChIKeyIIBPUZPZKACGGG-UHFFFAOYSA-N
XLogP6.33
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.35
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 58603319) is tert-butyl N-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2oc(-c3ccccc3)c(Br)c12.
What is the InChIKey of tert-butyl N-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is IIBPUZPZKACGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O5/c1-21(2,3)30-19(27)26(20(28)31-22(4,5)6)17-14-15(23)16(13-10-8-7-9-11-13)29-18(14)25-12-24-17/h7-12H,1-6H3.
What are the key properties of tert-butyl N-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 490.35 g/mol, XLogP of 6.33, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 58603319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).