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

C24H21N5O2S — CID 70977091

IUPAC6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1,2-oxazol-3-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(OCc3ccon3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C24H21N5O2S/c1-15(17-4-3-5-20(10-17)30-13-19-8-9-31-29-19)26-24-12-22(27-16(2)28-24)18-6-7-21-23(11-18)32-14-25-21/h3-12,14-15H,13H2,1-2H3,(H,26,27,28)
InChIKeyXOJHSEGGOGIQKU-UHFFFAOYSA-N
MW443.53 g/mol
LogP5.80
Rot. Bonds7

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

6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1,2-oxazol-3-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine (PubChem CID 70977091) has the molecular formula C24H21N5O2S and a molecular weight of 443.53 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1,2-oxazol-3-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1,2-oxazol-3-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine
PubChem CID70977091
Molecular FormulaC24H21N5O2S
Molecular Weight443.53 g/mol
Exact Mass443.14
IUPAC Name6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1,2-oxazol-3-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(OCc3ccon3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C24H21N5O2S/c1-15(17-4-3-5-20(10-17)30-13-19-8-9-31-29-19)26-24-12-22(27-16(2)28-24)18-6-7-21-23(11-18)32-14-25-21/h3-12,14-15H,13H2,1-2H3,(H,26,27,28)
InChIKeyXOJHSEGGOGIQKU-UHFFFAOYSA-N
XLogP5.80
TPSA85.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.80
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)-2-methyl-N-[1-[3-(1,2-oxazol-3-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1,2-oxazol-3-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine (CID 70977091) is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1,2-oxazol-3-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1,2-oxazol-3-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1,2-oxazol-3-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine is Cc1nc(NC(C)c2cccc(OCc3ccon3)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1,2-oxazol-3-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is XOJHSEGGOGIQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2S/c1-15(17-4-3-5-20(10-17)30-13-19-8-9-31-29-19)26-24-12-22(27-16(2)28-24)18-6-7-21-23(11-18)32-14-25-21/h3-12,14-15H,13H2,1-2H3,(H,26,27,28).
What are the key properties of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1,2-oxazol-3-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(1,2-oxazol-3-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 443.53 g/mol, XLogP of 5.80, 7 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)-2-methyl-N-[1-[3-(1,2-oxazol-3-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 70977091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).