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

C20H18N4OS — CID 175860712

IUPAC2-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol
SMILESCc1nc(N[C@@H](C)c2ccccc2O)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C20H18N4OS/c1-12(15-5-3-4-6-18(15)25)22-20-10-17(23-13(2)24-20)14-7-8-16-19(9-14)26-11-21-16/h3-12,25H,1-2H3,(H,22,23,24)/t12-/m0/s1
InChIKeyGQGJULNKDOOHBG-LBPRGKRZSA-N
MW362.46 g/mol
LogP4.94
Rot. Bonds4

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

2-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol (PubChem CID 175860712) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name2-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol
PubChem CID175860712
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name2-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol
SMILESCc1nc(N[C@@H](C)c2ccccc2O)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C20H18N4OS/c1-12(15-5-3-4-6-18(15)25)22-20-10-17(23-13(2)24-20)14-7-8-16-19(9-14)26-11-21-16/h3-12,25H,1-2H3,(H,22,23,24)/t12-/m0/s1
InChIKeyGQGJULNKDOOHBG-LBPRGKRZSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine
CID 127035732
6-(1,3-benzothiazol-6-yl)-N-[(2S)-3,3-dimethylbutan-2-yl]-2-methylpyrimidin-4-amine
CID 127024364
3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]benzonitrile
CID 70979611
3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-N'-hydroxybenzenecarboximidamide
CID 127024718
N-[(1S)-1-[3-(2-aminopyrimidin-5-yl)phenyl]ethyl]-6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-amine
CID 127035359
6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 127036126
2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-methylacetamide
CID 70978788
1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-fluoropropan-2-ol
CID 146486578
6-(1,3-benzothiazol-6-yl)-N-[1-[3-(6-chloro-5-methyl-3-pyridinyl)phenyl]ethyl]-2-methylpyrimidin-4-amine
CID 123977281
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
CID 127035516
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrimidin-4-amine
CID 70979535
2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylacetamide
CID 70977962

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol?
The IUPAC name of 2-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol (CID 175860712) is 2-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol.
What is the SMILES notation for 2-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol?
The canonical SMILES for 2-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol is Cc1nc(N[C@@H](C)c2ccccc2O)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 2-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol?
The InChIKey is GQGJULNKDOOHBG-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-12(15-5-3-4-6-18(15)25)22-20-10-17(23-13(2)24-20)14-7-8-16-19(9-14)26-11-21-16/h3-12,25H,1-2H3,(H,22,23,24)/t12-/m0/s1.
What are the key properties of 2-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol?
2-[(1S)-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 2-[(1S)-1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenol is sourced from PubChem (CID 175860712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).