6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-amine

C22H17N5OS — CID 123984236

IUPAC6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-amine
SMILESCc1nc(NCc2cc(-c3ccccc3)no2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C22H17N5OS/c1-14-25-19(16-7-8-18-21(9-16)29-13-24-18)11-22(26-14)23-12-17-10-20(27-28-17)15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H,23,25,26)
InChIKeyKTZTUERJNXAQSL-UHFFFAOYSA-N
MW399.48 g/mol
LogP5.33
Rot. Bonds5

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

6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-amine (PubChem CID 123984236) has the molecular formula C22H17N5OS and a molecular weight of 399.48 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-amine
PubChem CID123984236
Molecular FormulaC22H17N5OS
Molecular Weight399.48 g/mol
Exact Mass399.12
IUPAC Name6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-amine
SMILESCc1nc(NCc2cc(-c3ccccc3)no2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C22H17N5OS/c1-14-25-19(16-7-8-18-21(9-16)29-13-24-18)11-22(26-14)23-12-17-10-20(27-28-17)15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H,23,25,26)
InChIKeyKTZTUERJNXAQSL-UHFFFAOYSA-N
XLogP5.33
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 55.33
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-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-amine (CID 123984236) is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-amine is Cc1nc(NCc2cc(-c3ccccc3)no2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-amine?
The InChIKey is KTZTUERJNXAQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5OS/c1-14-25-19(16-7-8-18-21(9-16)29-13-24-18)11-22(26-14)23-12-17-10-20(27-28-17)15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H,23,25,26).
What are the key properties of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-amine has a molecular weight of 399.48 g/mol, XLogP of 5.33, 5 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-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 123984236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).