2-[[4-[(E)-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]methyl-methylamino]ethanol

C21H27N5OS — CID 46227532

IUPAC2-[[4-[(E)-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]methyl-methylamino]ethanol
SMILESCN(CCO)Cc1ccc(/C=N/Nc2ncnc3sc(C(C)(C)C)cc23)cc1
InChIInChI=1S/C21H27N5OS/c1-21(2,3)18-11-17-19(22-14-23-20(17)28-18)25-24-12-15-5-7-16(8-6-15)13-26(4)9-10-27/h5-8,11-12,14,27H,9-10,13H2,1-4H3,(H,22,23,25)/b24-12+
InChIKeyKJXWCURMBXOMRJ-WYMPLXKRSA-N
MW397.55 g/mol
LogP3.86
Rot. Bonds7

About 2-[[4-[(E)-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]methyl-methylamino]ethanol

2-[[4-[(E)-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]methyl-methylamino]ethanol (PubChem CID 46227532) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is 2-[[4-[(E)-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]methyl-methylamino]ethanol.

Molecular Properties

Compound Name2-[[4-[(E)-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]methyl-methylamino]ethanol
PubChem CID46227532
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC Name2-[[4-[(E)-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]methyl-methylamino]ethanol
SMILESCN(CCO)Cc1ccc(/C=N/Nc2ncnc3sc(C(C)(C)C)cc23)cc1
InChIInChI=1S/C21H27N5OS/c1-21(2,3)18-11-17-19(22-14-23-20(17)28-18)25-24-12-15-5-7-16(8-6-15)13-26(4)9-10-27/h5-8,11-12,14,27H,9-10,13H2,1-4H3,(H,22,23,25)/b24-12+
InChIKeyKJXWCURMBXOMRJ-WYMPLXKRSA-N
XLogP3.86
TPSA73.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]methyl-methylamino]ethanol?
The IUPAC name of 2-[[4-[(E)-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]methyl-methylamino]ethanol (CID 46227532) is 2-[[4-[(E)-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]methyl-methylamino]ethanol.
What is the SMILES notation for 2-[[4-[(E)-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]methyl-methylamino]ethanol?
The canonical SMILES for 2-[[4-[(E)-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]methyl-methylamino]ethanol is CN(CCO)Cc1ccc(/C=N/Nc2ncnc3sc(C(C)(C)C)cc23)cc1.
What is the InChIKey of 2-[[4-[(E)-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]methyl-methylamino]ethanol?
The InChIKey is KJXWCURMBXOMRJ-WYMPLXKRSA-N. The full InChI is InChI=1S/C21H27N5OS/c1-21(2,3)18-11-17-19(22-14-23-20(17)28-18)25-24-12-15-5-7-16(8-6-15)13-26(4)9-10-27/h5-8,11-12,14,27H,9-10,13H2,1-4H3,(H,22,23,25)/b24-12+.
What are the key properties of 2-[[4-[(E)-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]methyl-methylamino]ethanol?
2-[[4-[(E)-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]methyl-methylamino]ethanol has a molecular weight of 397.55 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]methyl-methylamino]ethanol is sourced from PubChem (CID 46227532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).