tert-butyl 2-[(1S,3S)-3-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxycyclohexyl]oxyacetate

C24H27BrN2O5 — CID 86653758

IUPACtert-butyl 2-[(1S,3S)-3-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxycyclohexyl]oxyacetate
SMILESCC(C)(C)OC(=O)CO[C@H]1CCC[C@H](Oc2ncnc3oc(-c4ccccc4)c(Br)c23)C1
InChIInChI=1S/C24H27BrN2O5/c1-24(2,3)32-18(28)13-29-16-10-7-11-17(12-16)30-22-19-20(25)21(15-8-5-4-6-9-15)31-23(19)27-14-26-22/h4-6,8-9,14,16-17H,7,10-13H2,1-3H3/t16-,17-/m0/s1
InChIKeyXBBGZUOEDLBLSQ-IRXDYDNUSA-N
MW503.39 g/mol
LogP5.70
Rot. Bonds6

About tert-butyl 2-[(1S,3S)-3-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxycyclohexyl]oxyacetate

tert-butyl 2-[(1S,3S)-3-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxycyclohexyl]oxyacetate (PubChem CID 86653758) has the molecular formula C24H27BrN2O5 and a molecular weight of 503.39 g/mol. Its IUPAC name is tert-butyl 2-[(1S,3S)-3-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxycyclohexyl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,3S)-3-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxycyclohexyl]oxyacetate
PubChem CID86653758
Molecular FormulaC24H27BrN2O5
Molecular Weight503.39 g/mol
Exact Mass502.11
IUPAC Nametert-butyl 2-[(1S,3S)-3-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxycyclohexyl]oxyacetate
SMILESCC(C)(C)OC(=O)CO[C@H]1CCC[C@H](Oc2ncnc3oc(-c4ccccc4)c(Br)c23)C1
InChIInChI=1S/C24H27BrN2O5/c1-24(2,3)32-18(28)13-29-16-10-7-11-17(12-16)30-22-19-20(25)21(15-8-5-4-6-9-15)31-23(19)27-14-26-22/h4-6,8-9,14,16-17H,7,10-13H2,1-3H3/t16-,17-/m0/s1
InChIKeyXBBGZUOEDLBLSQ-IRXDYDNUSA-N
XLogP5.70
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.39
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[(1S,3S)-3-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxycyclohexyl]oxyacetate with MolForge

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Related Compounds

tert-butyl 2-[(1S,3S)-3-[[5-(4-ethenylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]oxyacetate
CID 58280117
tert-butyl 2-[4-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopent-2-en-1-yl]oxyacetate
CID 67159886
tert-butyl 2-[(1S,3S)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]methyl]cyclopentyl]oxyacetate
CID 70870525
tert-butyl N-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58603319
2-[(1R,3S)-3-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopentyl]oxyacetic acid
CID 58280263
2-[(1S,3R)-3-[5-(4-ethylphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclopentyl]oxyacetic acid
CID 58280066
tert-butyl 2-[(1R)-3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]oxyacetate
CID 70870495
3-[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]oxycyclohexan-1-ol
CID 58280188
3-[(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)methyl]cyclohexan-1-ol
CID 70870491
tert-butyl 2-[(1R,3S)-3-hydroxycyclohexyl]oxyacetate
CID 58280201
tert-butyl 2-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]acetate
CID 67160804
tert-butyl (6R)-6-(5-ethenyl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoate
CID 59544057

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,3S)-3-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxycyclohexyl]oxyacetate?
The IUPAC name of tert-butyl 2-[(1S,3S)-3-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxycyclohexyl]oxyacetate (CID 86653758) is tert-butyl 2-[(1S,3S)-3-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxycyclohexyl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[(1S,3S)-3-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxycyclohexyl]oxyacetate?
The canonical SMILES for tert-butyl 2-[(1S,3S)-3-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxycyclohexyl]oxyacetate is CC(C)(C)OC(=O)CO[C@H]1CCC[C@H](Oc2ncnc3oc(-c4ccccc4)c(Br)c23)C1.
What is the InChIKey of tert-butyl 2-[(1S,3S)-3-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxycyclohexyl]oxyacetate?
The InChIKey is XBBGZUOEDLBLSQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H27BrN2O5/c1-24(2,3)32-18(28)13-29-16-10-7-11-17(12-16)30-22-19-20(25)21(15-8-5-4-6-9-15)31-23(19)27-14-26-22/h4-6,8-9,14,16-17H,7,10-13H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of tert-butyl 2-[(1S,3S)-3-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxycyclohexyl]oxyacetate?
tert-butyl 2-[(1S,3S)-3-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxycyclohexyl]oxyacetate has a molecular weight of 503.39 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,3S)-3-(5-bromo-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxycyclohexyl]oxyacetate is sourced from PubChem (CID 86653758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).