6-(1,3-benzothiazol-6-yl)-N-[1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine

C25H23N5OS — CID 70978295

IUPAC6-(1,3-benzothiazol-6-yl)-N-[1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(-c3c(C)noc3C)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C25H23N5OS/c1-14(18-6-5-7-20(10-18)25-15(2)30-31-16(25)3)27-24-12-22(28-17(4)29-24)19-8-9-21-23(11-19)32-13-26-21/h5-14H,1-4H3,(H,27,28,29)
InChIKeyVAPYKEFWDLQTJD-UHFFFAOYSA-N
MW441.56 g/mol
LogP6.51
Rot. Bonds5

About 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine

6-(1,3-benzothiazol-6-yl)-N-[1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine (PubChem CID 70978295) has the molecular formula C25H23N5OS and a molecular weight of 441.56 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-N-[1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine
PubChem CID70978295
Molecular FormulaC25H23N5OS
Molecular Weight441.56 g/mol
Exact Mass441.16
IUPAC Name6-(1,3-benzothiazol-6-yl)-N-[1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(-c3c(C)noc3C)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C25H23N5OS/c1-14(18-6-5-7-20(10-18)25-15(2)30-31-16(25)3)27-24-12-22(28-17(4)29-24)19-8-9-21-23(11-19)32-13-26-21/h5-14H,1-4H3,(H,27,28,29)
InChIKeyVAPYKEFWDLQTJD-UHFFFAOYSA-N
XLogP6.51
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.56
LogP ≤ 56.51
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)-N-[1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine (CID 70978295) is 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine is Cc1nc(NC(C)c2cccc(-c3c(C)noc3C)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
The InChIKey is VAPYKEFWDLQTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5OS/c1-14(18-6-5-7-20(10-18)25-15(2)30-31-16(25)3)27-24-12-22(28-17(4)29-24)19-8-9-21-23(11-19)32-13-26-21/h5-14H,1-4H3,(H,27,28,29).
What are the key properties of 6-(1,3-benzothiazol-6-yl)-N-[1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-N-[1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine has a molecular weight of 441.56 g/mol, XLogP of 6.51, 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)-N-[1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 70978295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).