tert-butyl 6-[2-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate

C25H29N7O6S — CID 138607187

IUPACtert-butyl 6-[2-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4occn34)n2)S1(=O)=O
InChIInChI=1S/C25H29N7O6S/c1-25(2,3)38-24(34)32-12-5-11-30(39(32,35)36)13-10-27-22-26-9-8-19(28-22)21-20(17-6-4-7-18(33)16-17)29-23-31(21)14-15-37-23/h4,6-9,14-16,33H,5,10-13H2,1-3H3,(H,26,27,28)
InChIKeyATOJSJHFOIRFND-UHFFFAOYSA-N
MW555.62 g/mol
LogP3.36
Rot. Bonds6

About tert-butyl 6-[2-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate

tert-butyl 6-[2-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate (PubChem CID 138607187) has the molecular formula C25H29N7O6S and a molecular weight of 555.62 g/mol. Its IUPAC name is tert-butyl 6-[2-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate
PubChem CID138607187
Molecular FormulaC25H29N7O6S
Molecular Weight555.62 g/mol
Exact Mass555.19
IUPAC Nametert-butyl 6-[2-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4occn34)n2)S1(=O)=O
InChIInChI=1S/C25H29N7O6S/c1-25(2,3)38-24(34)32-12-5-11-30(39(32,35)36)13-10-27-22-26-9-8-19(28-22)21-20(17-6-4-7-18(33)16-17)29-23-31(21)14-15-37-23/h4,6-9,14-16,33H,5,10-13H2,1-3H3,(H,26,27,28)
InChIKeyATOJSJHFOIRFND-UHFFFAOYSA-N
XLogP3.36
TPSA155.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.62
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 6-[2-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate?
The IUPAC name of tert-butyl 6-[2-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate (CID 138607187) is tert-butyl 6-[2-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[2-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate is CC(C)(C)OC(=O)N1CCCN(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4occn34)n2)S1(=O)=O.
What is the InChIKey of tert-butyl 6-[2-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate?
The InChIKey is ATOJSJHFOIRFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O6S/c1-25(2,3)38-24(34)32-12-5-11-30(39(32,35)36)13-10-27-22-26-9-8-19(28-22)21-20(17-6-4-7-18(33)16-17)29-23-31(21)14-15-37-23/h4,6-9,14-16,33H,5,10-13H2,1-3H3,(H,26,27,28).
What are the key properties of tert-butyl 6-[2-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate?
tert-butyl 6-[2-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate has a molecular weight of 555.62 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-1,1-dioxo-1,2,6-thiadiazinane-2-carboxylate is sourced from PubChem (CID 138607187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).