3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol

C20H18N4OS — CID 71464764

IUPAC3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol
SMILESCc1nc(NC(C)c2cccc(O)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C20H18N4OS/c1-12(14-4-3-5-16(25)8-14)22-20-10-18(23-13(2)24-20)15-6-7-17-19(9-15)26-11-21-17/h3-12,25H,1-2H3,(H,22,23,24)
InChIKeyZLRZWACBORKTDK-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.94
Rot. Bonds4

About 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol

3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol (PubChem CID 71464764) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol
PubChem CID71464764
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol
SMILESCc1nc(NC(C)c2cccc(O)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C20H18N4OS/c1-12(14-4-3-5-16(25)8-14)22-20-10-18(23-13(2)24-20)15-6-7-17-19(9-15)26-11-21-17/h3-12,25H,1-2H3,(H,22,23,24)
InChIKeyZLRZWACBORKTDK-UHFFFAOYSA-N
XLogP4.94
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol?
The IUPAC name of 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol (CID 71464764) is 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol.
What is the SMILES notation for 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol?
The canonical SMILES for 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol is Cc1nc(NC(C)c2cccc(O)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol?
The InChIKey is ZLRZWACBORKTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-12(14-4-3-5-16(25)8-14)22-20-10-18(23-13(2)24-20)15-6-7-17-19(9-15)26-11-21-17/h3-12,25H,1-2H3,(H,22,23,24).
What are the key properties of 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol?
3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol has a molecular weight of 362.46 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol is sourced from PubChem (CID 71464764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).