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

C26H20F3N5S — CID 123861923

IUPAC6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(-c3cncc(C(F)(F)F)c3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C26H20F3N5S/c1-15(17-4-3-5-18(8-17)20-9-21(13-30-12-20)26(27,28)29)32-25-11-23(33-16(2)34-25)19-6-7-22-24(10-19)35-14-31-22/h3-15H,1-2H3,(H,32,33,34)
InChIKeyRPLMWNJFTJMOIH-UHFFFAOYSA-N
MW491.54 g/mol
LogP7.32
Rot. Bonds5

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

6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]pyrimidin-4-amine (PubChem CID 123861923) has the molecular formula C26H20F3N5S and a molecular weight of 491.54 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]pyrimidin-4-amine
PubChem CID123861923
Molecular FormulaC26H20F3N5S
Molecular Weight491.54 g/mol
Exact Mass491.14
IUPAC Name6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]pyrimidin-4-amine
SMILESCc1nc(NC(C)c2cccc(-c3cncc(C(F)(F)F)c3)c2)cc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C26H20F3N5S/c1-15(17-4-3-5-18(8-17)20-9-21(13-30-12-20)26(27,28)29)32-25-11-23(33-16(2)34-25)19-6-7-22-24(10-19)35-14-31-22/h3-15H,1-2H3,(H,32,33,34)
InChIKeyRPLMWNJFTJMOIH-UHFFFAOYSA-N
XLogP7.32
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-[5-(trifluoromethyl)-3-pyridinyl]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-[5-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]pyrimidin-4-amine (CID 123861923) is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]pyrimidin-4-amine is Cc1nc(NC(C)c2cccc(-c3cncc(C(F)(F)F)c3)c2)cc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]pyrimidin-4-amine?
The InChIKey is RPLMWNJFTJMOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5S/c1-15(17-4-3-5-18(8-17)20-9-21(13-30-12-20)26(27,28)29)32-25-11-23(33-16(2)34-25)19-6-7-22-24(10-19)35-14-31-22/h3-15H,1-2H3,(H,32,33,34).
What are the key properties of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]pyrimidin-4-amine?
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 491.54 g/mol, XLogP of 7.32, 5 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-[5-(trifluoromethyl)-3-pyridinyl]phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 123861923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).