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

C22H19F3N4OS — CID 70977522

IUPAC6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(OCC(F)(F)F)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C22H19F3N4OS/c1-13(15-4-3-5-17(8-15)30-11-22(23,24)25)27-21-10-19(28-14(2)29-21)16-6-7-18-20(9-16)31-12-26-18/h3-10,12-13H,11H2,1-2H3,(H,27,28,29)
InChIKeyQHUAYRHAOSAIGN-UHFFFAOYSA-N
MW444.48 g/mol
LogP6.18
Rot. Bonds6

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

6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidin-4-amine (PubChem CID 70977522) has the molecular formula C22H19F3N4OS and a molecular weight of 444.48 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidin-4-amine
PubChem CID70977522
Molecular FormulaC22H19F3N4OS
Molecular Weight444.48 g/mol
Exact Mass444.12
IUPAC Name6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(OCC(F)(F)F)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C22H19F3N4OS/c1-13(15-4-3-5-17(8-15)30-11-22(23,24)25)27-21-10-19(28-14(2)29-21)16-6-7-18-20(9-16)31-12-26-18/h3-10,12-13H,11H2,1-2H3,(H,27,28,29)
InChIKeyQHUAYRHAOSAIGN-UHFFFAOYSA-N
XLogP6.18
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidin-4-amine (CID 70977522) is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidin-4-amine is Cc1nc(NC(C)c2cccc(OCC(F)(F)F)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is QHUAYRHAOSAIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4OS/c1-13(15-4-3-5-17(8-15)30-11-22(23,24)25)27-21-10-19(28-14(2)29-21)16-6-7-18-20(9-16)31-12-26-18/h3-10,12-13H,11H2,1-2H3,(H,27,28,29).
What are the key properties of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 444.48 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 70977522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).