6-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine

C21H16F3N3S — CID 167844466

IUPAC6-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)c1ccc(CCNc2ncnc3sc(-c4ccccc4)cc23)cc1
InChIInChI=1S/C21H16F3N3S/c22-21(23,24)16-8-6-14(7-9-16)10-11-25-19-17-12-18(15-4-2-1-3-5-15)28-20(17)27-13-26-19/h1-9,12-13H,10-11H2,(H,25,26,27)
InChIKeyQKWAUZVBNCOGMA-UHFFFAOYSA-N
MW399.44 g/mol
LogP6.03
Rot. Bonds5

About 6-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine

6-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 167844466) has the molecular formula C21H16F3N3S and a molecular weight of 399.44 g/mol. Its IUPAC name is 6-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID167844466
Molecular FormulaC21H16F3N3S
Molecular Weight399.44 g/mol
Exact Mass399.10
IUPAC Name6-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)c1ccc(CCNc2ncnc3sc(-c4ccccc4)cc23)cc1
InChIInChI=1S/C21H16F3N3S/c22-21(23,24)16-8-6-14(7-9-16)10-11-25-19-17-12-18(15-4-2-1-3-5-15)28-20(17)27-13-26-19/h1-9,12-13H,10-11H2,(H,25,26,27)
InChIKeyQKWAUZVBNCOGMA-UHFFFAOYSA-N
XLogP6.03
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.44
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine (CID 167844466) is 6-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine is FC(F)(F)c1ccc(CCNc2ncnc3sc(-c4ccccc4)cc23)cc1.
What is the InChIKey of 6-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is QKWAUZVBNCOGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3S/c22-21(23,24)16-8-6-14(7-9-16)10-11-25-19-17-12-18(15-4-2-1-3-5-15)28-20(17)27-13-26-19/h1-9,12-13H,10-11H2,(H,25,26,27).
What are the key properties of 6-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine?
6-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 399.44 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 167844466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).