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

C20H14F3N3S — CID 45275171

IUPAC6-benzyl-2-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-amine
SMILESNc1nc(-c2cccc(C(F)(F)F)c2)nc2sc(Cc3ccccc3)cc12
InChIInChI=1S/C20H14F3N3S/c21-20(22,23)14-8-4-7-13(10-14)18-25-17(24)16-11-15(27-19(16)26-18)9-12-5-2-1-3-6-12/h1-8,10-11H,9H2,(H2,24,25,26)
InChIKeyPKRVBBALEJXYBE-UHFFFAOYSA-N
MW385.41 g/mol
LogP5.55
Rot. Bonds3

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

6-benzyl-2-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 45275171) has the molecular formula C20H14F3N3S and a molecular weight of 385.41 g/mol. Its IUPAC name is 6-benzyl-2-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-benzyl-2-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID45275171
Molecular FormulaC20H14F3N3S
Molecular Weight385.41 g/mol
Exact Mass385.09
IUPAC Name6-benzyl-2-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-amine
SMILESNc1nc(-c2cccc(C(F)(F)F)c2)nc2sc(Cc3ccccc3)cc12
InChIInChI=1S/C20H14F3N3S/c21-20(22,23)14-8-4-7-13(10-14)18-25-17(24)16-11-15(27-19(16)26-18)9-12-5-2-1-3-6-12/h1-8,10-11H,9H2,(H2,24,25,26)
InChIKeyPKRVBBALEJXYBE-UHFFFAOYSA-N
XLogP5.55
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.41
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-benzyl-2-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-amine (CID 45275171) is 6-benzyl-2-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-benzyl-2-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-benzyl-2-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-amine is Nc1nc(-c2cccc(C(F)(F)F)c2)nc2sc(Cc3ccccc3)cc12.
What is the InChIKey of 6-benzyl-2-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is PKRVBBALEJXYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3S/c21-20(22,23)14-8-4-7-13(10-14)18-25-17(24)16-11-15(27-19(16)26-18)9-12-5-2-1-3-6-12/h1-8,10-11H,9H2,(H2,24,25,26).
What are the key properties of 6-benzyl-2-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-amine?
6-benzyl-2-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 385.41 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 45275171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).