6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1H-pyrazol-5-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine

C24H22N6OS — CID 123778745

IUPAC6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1H-pyrazol-5-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(OCc3ccn[nH]3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C24H22N6OS/c1-15(17-4-3-5-20(10-17)31-13-19-8-9-26-30-19)27-24-12-22(28-16(2)29-24)18-6-7-21-23(11-18)32-14-25-21/h3-12,14-15H,13H2,1-2H3,(H,26,30)(H,27,28,29)
InChIKeyCLGXABNRHAJKNP-UHFFFAOYSA-N
MW442.55 g/mol
LogP5.54
Rot. Bonds7

About 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1H-pyrazol-5-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine

6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1H-pyrazol-5-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine (PubChem CID 123778745) has the molecular formula C24H22N6OS and a molecular weight of 442.55 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1H-pyrazol-5-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1H-pyrazol-5-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine
PubChem CID123778745
Molecular FormulaC24H22N6OS
Molecular Weight442.55 g/mol
Exact Mass442.16
IUPAC Name6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1H-pyrazol-5-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(OCc3ccn[nH]3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C24H22N6OS/c1-15(17-4-3-5-20(10-17)31-13-19-8-9-26-30-19)27-24-12-22(28-16(2)29-24)18-6-7-21-23(11-18)32-14-25-21/h3-12,14-15H,13H2,1-2H3,(H,26,30)(H,27,28,29)
InChIKeyCLGXABNRHAJKNP-UHFFFAOYSA-N
XLogP5.54
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.55
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1H-pyrazol-5-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1H-pyrazol-5-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1H-pyrazol-5-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine (CID 123778745) is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1H-pyrazol-5-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1H-pyrazol-5-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1H-pyrazol-5-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine is Cc1nc(NC(C)c2cccc(OCc3ccn[nH]3)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1H-pyrazol-5-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is CLGXABNRHAJKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6OS/c1-15(17-4-3-5-20(10-17)31-13-19-8-9-26-30-19)27-24-12-22(28-16(2)29-24)18-6-7-21-23(11-18)32-14-25-21/h3-12,14-15H,13H2,1-2H3,(H,26,30)(H,27,28,29).
What are the key properties of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1H-pyrazol-5-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1H-pyrazol-5-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 442.55 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1H-pyrazol-5-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 123778745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).