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

C26H23N5OS — CID 70978297

IUPAC6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(pyridin-3-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(OCc3cccnc3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C26H23N5OS/c1-17(20-6-3-7-22(11-20)32-15-19-5-4-10-27-14-19)29-26-13-24(30-18(2)31-26)21-8-9-23-25(12-21)33-16-28-23/h3-14,16-17H,15H2,1-2H3,(H,29,30,31)
InChIKeyINLDUOBAZXMCSD-UHFFFAOYSA-N
MW453.57 g/mol
LogP6.21
Rot. Bonds7

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

6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(pyridin-3-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine (PubChem CID 70978297) has the molecular formula C26H23N5OS and a molecular weight of 453.57 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(pyridin-3-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(pyridin-3-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine
PubChem CID70978297
Molecular FormulaC26H23N5OS
Molecular Weight453.57 g/mol
Exact Mass453.16
IUPAC Name6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(pyridin-3-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(OCc3cccnc3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C26H23N5OS/c1-17(20-6-3-7-22(11-20)32-15-19-5-4-10-27-14-19)29-26-13-24(30-18(2)31-26)21-8-9-23-25(12-21)33-16-28-23/h3-14,16-17H,15H2,1-2H3,(H,29,30,31)
InChIKeyINLDUOBAZXMCSD-UHFFFAOYSA-N
XLogP6.21
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(pyridin-3-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(pyridin-3-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine (CID 70978297) is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(pyridin-3-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(pyridin-3-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(pyridin-3-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine is Cc1nc(NC(C)c2cccc(OCc3cccnc3)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(pyridin-3-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is INLDUOBAZXMCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5OS/c1-17(20-6-3-7-22(11-20)32-15-19-5-4-10-27-14-19)29-26-13-24(30-18(2)31-26)21-8-9-23-25(12-21)33-16-28-23/h3-14,16-17H,15H2,1-2H3,(H,29,30,31).
What are the key properties of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(pyridin-3-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(pyridin-3-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 453.57 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 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-(pyridin-3-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 70978297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).