tert-butyl 6-[6-(2,6-dimethylphenyl)-2-[[N-hydroxy-3-(hydroxymethyl)anilino]sulfanylamino]pyrimidin-4-yl]oxy-3-oxo-1,4-diazepane-1-carboxylate

C29H36N6O6S — CID 163246665

IUPACtert-butyl 6-[6-(2,6-dimethylphenyl)-2-[[N-hydroxy-3-(hydroxymethyl)anilino]sulfanylamino]pyrimidin-4-yl]oxy-3-oxo-1,4-diazepane-1-carboxylate
SMILESCc1cccc(C)c1-c1cc(OC2CNC(=O)CN(C(=O)OC(C)(C)C)C2)nc(NSN(O)c2cccc(CO)c2)n1
InChIInChI=1S/C29H36N6O6S/c1-18-8-6-9-19(2)26(18)23-13-25(32-27(31-23)33-42-35(39)21-11-7-10-20(12-21)17-36)40-22-14-30-24(37)16-34(15-22)28(38)41-29(3,4)5/h6-13,22,36,39H,14-17H2,1-5H3,(H,30,37)(H,31,32,33)
InChIKeyQDYCEPYUCYHENN-UHFFFAOYSA-N
MW596.71 g/mol
LogP4.24
Rot. Bonds8

About tert-butyl 6-[6-(2,6-dimethylphenyl)-2-[[N-hydroxy-3-(hydroxymethyl)anilino]sulfanylamino]pyrimidin-4-yl]oxy-3-oxo-1,4-diazepane-1-carboxylate

tert-butyl 6-[6-(2,6-dimethylphenyl)-2-[[N-hydroxy-3-(hydroxymethyl)anilino]sulfanylamino]pyrimidin-4-yl]oxy-3-oxo-1,4-diazepane-1-carboxylate (PubChem CID 163246665) has the molecular formula C29H36N6O6S and a molecular weight of 596.71 g/mol. Its IUPAC name is tert-butyl 6-[6-(2,6-dimethylphenyl)-2-[[N-hydroxy-3-(hydroxymethyl)anilino]sulfanylamino]pyrimidin-4-yl]oxy-3-oxo-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[6-(2,6-dimethylphenyl)-2-[[N-hydroxy-3-(hydroxymethyl)anilino]sulfanylamino]pyrimidin-4-yl]oxy-3-oxo-1,4-diazepane-1-carboxylate
PubChem CID163246665
Molecular FormulaC29H36N6O6S
Molecular Weight596.71 g/mol
Exact Mass596.24
IUPAC Nametert-butyl 6-[6-(2,6-dimethylphenyl)-2-[[N-hydroxy-3-(hydroxymethyl)anilino]sulfanylamino]pyrimidin-4-yl]oxy-3-oxo-1,4-diazepane-1-carboxylate
SMILESCc1cccc(C)c1-c1cc(OC2CNC(=O)CN(C(=O)OC(C)(C)C)C2)nc(NSN(O)c2cccc(CO)c2)n1
InChIInChI=1S/C29H36N6O6S/c1-18-8-6-9-19(2)26(18)23-13-25(32-27(31-23)33-42-35(39)21-11-7-10-20(12-21)17-36)40-22-14-30-24(37)16-34(15-22)28(38)41-29(3,4)5/h6-13,22,36,39H,14-17H2,1-5H3,(H,30,37)(H,31,32,33)
InChIKeyQDYCEPYUCYHENN-UHFFFAOYSA-N
XLogP4.24
TPSA149.38 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.71
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 6-[6-(2,6-dimethylphenyl)-2-[[N-hydroxy-3-(hydroxymethyl)anilino]sulfanylamino]pyrimidin-4-yl]oxy-3-oxo-1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

3-[[4-(2,6-dimethylphenyl)-6-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-2-phenylethoxy]pyrimidin-2-yl]amino]sulfanylbenzoic acid;ethane
CID 163246052
3-[[4-[(3R,4R)-3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243788
tert-butyl 6-[[3-(hydroxymethyl)phenyl]methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 107232111
3-[[4-(2,6-dimethylphenyl)-6-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]-2-phenylethoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 169005917
3-[[4-(2,6-dimethylphenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 169005915
3-[[4-[(3R,4R)-4-[[6-[cyclobutyl(methyl)amino]pyrazin-2-yl]methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244048
N-[4-(1-acetylpyrrolidin-3-yl)oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170393858
tert-butyl (3S)-3-[(6-amino-4-methyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 170725757
N-[4-[1-[2-(3,5-dimethylphenoxy)acetyl]azetidin-3-yl]oxy-6-(2,6-dimethylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170408913
tert-butyl (3R,6R)-4-[[3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]phenyl]methyl]-6-hydroxy-3-(2-methylpropyl)azepane-1-carboxylate
CID 174169459
tert-butyl (3R)-3-pyridazin-3-yloxypyrrolidine-1-carboxylate
CID 129411647
tert-butyl 3-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate
CID 57368635

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[6-(2,6-dimethylphenyl)-2-[[N-hydroxy-3-(hydroxymethyl)anilino]sulfanylamino]pyrimidin-4-yl]oxy-3-oxo-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 6-[6-(2,6-dimethylphenyl)-2-[[N-hydroxy-3-(hydroxymethyl)anilino]sulfanylamino]pyrimidin-4-yl]oxy-3-oxo-1,4-diazepane-1-carboxylate (CID 163246665) is tert-butyl 6-[6-(2,6-dimethylphenyl)-2-[[N-hydroxy-3-(hydroxymethyl)anilino]sulfanylamino]pyrimidin-4-yl]oxy-3-oxo-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[6-(2,6-dimethylphenyl)-2-[[N-hydroxy-3-(hydroxymethyl)anilino]sulfanylamino]pyrimidin-4-yl]oxy-3-oxo-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 6-[6-(2,6-dimethylphenyl)-2-[[N-hydroxy-3-(hydroxymethyl)anilino]sulfanylamino]pyrimidin-4-yl]oxy-3-oxo-1,4-diazepane-1-carboxylate is Cc1cccc(C)c1-c1cc(OC2CNC(=O)CN(C(=O)OC(C)(C)C)C2)nc(NSN(O)c2cccc(CO)c2)n1.
What is the InChIKey of tert-butyl 6-[6-(2,6-dimethylphenyl)-2-[[N-hydroxy-3-(hydroxymethyl)anilino]sulfanylamino]pyrimidin-4-yl]oxy-3-oxo-1,4-diazepane-1-carboxylate?
The InChIKey is QDYCEPYUCYHENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O6S/c1-18-8-6-9-19(2)26(18)23-13-25(32-27(31-23)33-42-35(39)21-11-7-10-20(12-21)17-36)40-22-14-30-24(37)16-34(15-22)28(38)41-29(3,4)5/h6-13,22,36,39H,14-17H2,1-5H3,(H,30,37)(H,31,32,33).
What are the key properties of tert-butyl 6-[6-(2,6-dimethylphenyl)-2-[[N-hydroxy-3-(hydroxymethyl)anilino]sulfanylamino]pyrimidin-4-yl]oxy-3-oxo-1,4-diazepane-1-carboxylate?
tert-butyl 6-[6-(2,6-dimethylphenyl)-2-[[N-hydroxy-3-(hydroxymethyl)anilino]sulfanylamino]pyrimidin-4-yl]oxy-3-oxo-1,4-diazepane-1-carboxylate has a molecular weight of 596.71 g/mol, XLogP of 4.24, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[6-(2,6-dimethylphenyl)-2-[[N-hydroxy-3-(hydroxymethyl)anilino]sulfanylamino]pyrimidin-4-yl]oxy-3-oxo-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 163246665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).