2-(1,3-benzothiazol-2-yl)-2-[2-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]acetonitrile

C43H33F3N10OS2 — CID 160769411

IUPAC2-(1,3-benzothiazol-2-yl)-2-[2-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]acetonitrile
SMILESN#CC(c1ccnc(NCC(O)c2ccccc2)n1)c1nc2ccccc2s1.N#CC(c1ccnc(NCCc2cccc(C(F)(F)F)c2)n1)c1nc2ccccc2s1
InChIInChI=1S/C22H16F3N5S.C21H17N5OS/c23-22(24,25)15-5-3-4-14(12-15)8-10-27-21-28-11-9-17(30-21)16(13-26)20-29-18-6-1-2-7-19(18)31-20;22-12-15(20-25-17-8-4-5-9-19(17)28-20)16-10-11-23-21(26-16)24-13-18(27)14-6-2-1-3-7-14/h1-7,9,11-12,16H,8,10H2,(H,27,28,30);1-11,15,18,27H,13H2,(H,23,24,26)
InChIKeyRZCPZQBUSVJXRE-UHFFFAOYSA-N
MW826.93 g/mol
LogP9.30
Rot. Bonds12

About 2-(1,3-benzothiazol-2-yl)-2-[2-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]acetonitrile

2-(1,3-benzothiazol-2-yl)-2-[2-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]acetonitrile (PubChem CID 160769411) has the molecular formula C43H33F3N10OS2 and a molecular weight of 826.93 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-2-[2-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-2-[2-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]acetonitrile
PubChem CID160769411
Molecular FormulaC43H33F3N10OS2
Molecular Weight826.93 g/mol
Exact Mass826.22
IUPAC Name2-(1,3-benzothiazol-2-yl)-2-[2-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]acetonitrile
SMILESN#CC(c1ccnc(NCC(O)c2ccccc2)n1)c1nc2ccccc2s1.N#CC(c1ccnc(NCCc2cccc(C(F)(F)F)c2)n1)c1nc2ccccc2s1
InChIInChI=1S/C22H16F3N5S.C21H17N5OS/c23-22(24,25)15-5-3-4-14(12-15)8-10-27-21-28-11-9-17(30-21)16(13-26)20-29-18-6-1-2-7-19(18)31-20;22-12-15(20-25-17-8-4-5-9-19(17)28-20)16-10-11-23-21(26-16)24-13-18(27)14-6-2-1-3-7-14/h1-7,9,11-12,16H,8,10H2,(H,27,28,30);1-11,15,18,27H,13H2,(H,23,24,26)
InChIKeyRZCPZQBUSVJXRE-UHFFFAOYSA-N
XLogP9.30
TPSA169.21 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.93
LogP ≤ 59.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 2-(1,3-benzothiazol-2-yl)-2-[2-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-[2-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]acetonitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-[2-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]acetonitrile (CID 160769411) is 2-(1,3-benzothiazol-2-yl)-2-[2-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-2-[2-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]acetonitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-2-[2-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]acetonitrile is N#CC(c1ccnc(NCC(O)c2ccccc2)n1)c1nc2ccccc2s1.N#CC(c1ccnc(NCCc2cccc(C(F)(F)F)c2)n1)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-2-[2-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]acetonitrile?
The InChIKey is RZCPZQBUSVJXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5S.C21H17N5OS/c23-22(24,25)15-5-3-4-14(12-15)8-10-27-21-28-11-9-17(30-21)16(13-26)20-29-18-6-1-2-7-19(18)31-20;22-12-15(20-25-17-8-4-5-9-19(17)28-20)16-10-11-23-21(26-16)24-13-18(27)14-6-2-1-3-7-14/h1-7,9,11-12,16H,8,10H2,(H,27,28,30);1-11,15,18,27H,13H2,(H,23,24,26).
What are the key properties of 2-(1,3-benzothiazol-2-yl)-2-[2-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]acetonitrile?
2-(1,3-benzothiazol-2-yl)-2-[2-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]acetonitrile has a molecular weight of 826.93 g/mol, XLogP of 9.30, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-2-[2-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-4-yl]acetonitrile;2-(1,3-benzothiazol-2-yl)-2-[2-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 160769411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).