5-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]-2,2-dimethylpentan-1-ol

C19H24N4OS — CID 70977860

IUPAC5-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]-2,2-dimethylpentan-1-ol
SMILESCc1nc(NCCCC(C)(C)CO)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C19H24N4OS/c1-13-22-16(14-5-6-15-17(9-14)25-12-21-15)10-18(23-13)20-8-4-7-19(2,3)11-24/h5-6,9-10,12,24H,4,7-8,11H2,1-3H3,(H,20,22,23)
InChIKeyBJSVZEMODISAHE-UHFFFAOYSA-N
MW356.50 g/mol
LogP4.27
Rot. Bonds7

About 5-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]-2,2-dimethylpentan-1-ol

5-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]-2,2-dimethylpentan-1-ol (PubChem CID 70977860) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is 5-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]-2,2-dimethylpentan-1-ol.

Molecular Properties

Compound Name5-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]-2,2-dimethylpentan-1-ol
PubChem CID70977860
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name5-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]-2,2-dimethylpentan-1-ol
SMILESCc1nc(NCCCC(C)(C)CO)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C19H24N4OS/c1-13-22-16(14-5-6-15-17(9-14)25-12-21-15)10-18(23-13)20-8-4-7-19(2,3)11-24/h5-6,9-10,12,24H,4,7-8,11H2,1-3H3,(H,20,22,23)
InChIKeyBJSVZEMODISAHE-UHFFFAOYSA-N
XLogP4.27
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]-2,2-dimethylpentan-1-ol?
The IUPAC name of 5-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]-2,2-dimethylpentan-1-ol (CID 70977860) is 5-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]-2,2-dimethylpentan-1-ol.
What is the SMILES notation for 5-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]-2,2-dimethylpentan-1-ol?
The canonical SMILES for 5-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]-2,2-dimethylpentan-1-ol is Cc1nc(NCCCC(C)(C)CO)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 5-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]-2,2-dimethylpentan-1-ol?
The InChIKey is BJSVZEMODISAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS/c1-13-22-16(14-5-6-15-17(9-14)25-12-21-15)10-18(23-13)20-8-4-7-19(2,3)11-24/h5-6,9-10,12,24H,4,7-8,11H2,1-3H3,(H,20,22,23).
What are the key properties of 5-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]-2,2-dimethylpentan-1-ol?
5-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]-2,2-dimethylpentan-1-ol has a molecular weight of 356.50 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]-2,2-dimethylpentan-1-ol is sourced from PubChem (CID 70977860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).