6-(1,3-benzothiazol-6-yl)-N-[1-[3-(2-imidazol-1-ylethoxy)phenyl]ethyl]-2-methylpyrimidin-4-amine

C25H24N6OS — CID 123662778

IUPAC6-(1,3-benzothiazol-6-yl)-N-[1-[3-(2-imidazol-1-ylethoxy)phenyl]ethyl]-2-methylpyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(OCCn3ccnc3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C25H24N6OS/c1-17(19-4-3-5-21(12-19)32-11-10-31-9-8-26-15-31)28-25-14-23(29-18(2)30-25)20-6-7-22-24(13-20)33-16-27-22/h3-9,12-17H,10-11H2,1-2H3,(H,28,29,30)
InChIKeyOUIKWNLAWKGNOR-UHFFFAOYSA-N
MW456.58 g/mol
LogP5.51
Rot. Bonds8

About 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(2-imidazol-1-ylethoxy)phenyl]ethyl]-2-methylpyrimidin-4-amine

6-(1,3-benzothiazol-6-yl)-N-[1-[3-(2-imidazol-1-ylethoxy)phenyl]ethyl]-2-methylpyrimidin-4-amine (PubChem CID 123662778) has the molecular formula C25H24N6OS and a molecular weight of 456.58 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(2-imidazol-1-ylethoxy)phenyl]ethyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-N-[1-[3-(2-imidazol-1-ylethoxy)phenyl]ethyl]-2-methylpyrimidin-4-amine
PubChem CID123662778
Molecular FormulaC25H24N6OS
Molecular Weight456.58 g/mol
Exact Mass456.17
IUPAC Name6-(1,3-benzothiazol-6-yl)-N-[1-[3-(2-imidazol-1-ylethoxy)phenyl]ethyl]-2-methylpyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(OCCn3ccnc3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C25H24N6OS/c1-17(19-4-3-5-21(12-19)32-11-10-31-9-8-26-15-31)28-25-14-23(29-18(2)30-25)20-6-7-22-24(13-20)33-16-27-22/h3-9,12-17H,10-11H2,1-2H3,(H,28,29,30)
InChIKeyOUIKWNLAWKGNOR-UHFFFAOYSA-N
XLogP5.51
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(2-imidazol-1-ylethoxy)phenyl]ethyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(2-imidazol-1-ylethoxy)phenyl]ethyl]-2-methylpyrimidin-4-amine (CID 123662778) is 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(2-imidazol-1-ylethoxy)phenyl]ethyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(2-imidazol-1-ylethoxy)phenyl]ethyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(2-imidazol-1-ylethoxy)phenyl]ethyl]-2-methylpyrimidin-4-amine is Cc1nc(NC(C)c2cccc(OCCn3ccnc3)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(2-imidazol-1-ylethoxy)phenyl]ethyl]-2-methylpyrimidin-4-amine?
The InChIKey is OUIKWNLAWKGNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6OS/c1-17(19-4-3-5-21(12-19)32-11-10-31-9-8-26-15-31)28-25-14-23(29-18(2)30-25)20-6-7-22-24(13-20)33-16-27-22/h3-9,12-17H,10-11H2,1-2H3,(H,28,29,30).
What are the key properties of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(2-imidazol-1-ylethoxy)phenyl]ethyl]-2-methylpyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-N-[1-[3-(2-imidazol-1-ylethoxy)phenyl]ethyl]-2-methylpyrimidin-4-amine has a molecular weight of 456.58 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(2-imidazol-1-ylethoxy)phenyl]ethyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 123662778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).