2-[5-fluoro-2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine

C13H9F4N3S — CID 83192977

IUPAC2-[5-fluoro-2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
SMILESNc1nc(-c2cc(F)ccc2C(F)(F)F)nc2c1CSC2
InChIInChI=1S/C13H9F4N3S/c14-6-1-2-9(13(15,16)17)7(3-6)12-19-10-5-21-4-8(10)11(18)20-12/h1-3H,4-5H2,(H2,18,19,20)
InChIKeyOXOPMCNQMOUXPD-UHFFFAOYSA-N
MW315.30 g/mol
LogP3.63
Rot. Bonds1

About 2-[5-fluoro-2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine

2-[5-fluoro-2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine (PubChem CID 83192977) has the molecular formula C13H9F4N3S and a molecular weight of 315.30 g/mol. Its IUPAC name is 2-[5-fluoro-2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[5-fluoro-2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
PubChem CID83192977
Molecular FormulaC13H9F4N3S
Molecular Weight315.30 g/mol
Exact Mass315.05
IUPAC Name2-[5-fluoro-2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
SMILESNc1nc(-c2cc(F)ccc2C(F)(F)F)nc2c1CSC2
InChIInChI=1S/C13H9F4N3S/c14-6-1-2-9(13(15,16)17)7(3-6)12-19-10-5-21-4-8(10)11(18)20-12/h1-3H,4-5H2,(H2,18,19,20)
InChIKeyOXOPMCNQMOUXPD-UHFFFAOYSA-N
XLogP3.63
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine?
The IUPAC name of 2-[5-fluoro-2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine (CID 83192977) is 2-[5-fluoro-2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[5-fluoro-2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 2-[5-fluoro-2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine is Nc1nc(-c2cc(F)ccc2C(F)(F)F)nc2c1CSC2.
What is the InChIKey of 2-[5-fluoro-2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine?
The InChIKey is OXOPMCNQMOUXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4N3S/c14-6-1-2-9(13(15,16)17)7(3-6)12-19-10-5-21-4-8(10)11(18)20-12/h1-3H,4-5H2,(H2,18,19,20).
What are the key properties of 2-[5-fluoro-2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine?
2-[5-fluoro-2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine has a molecular weight of 315.30 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(trifluoromethyl)phenyl]-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 83192977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).