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

C20H13F4N3S — CID 101365146

IUPAC6-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine
SMILESFc1ccc(-c2cc3ncnc(NCc4cccc(C(F)(F)F)c4)c3s2)cc1
InChIInChI=1S/C20H13F4N3S/c21-15-6-4-13(5-7-15)17-9-16-18(28-17)19(27-11-26-16)25-10-12-2-1-3-14(8-12)20(22,23)24/h1-9,11H,10H2,(H,25,26,27)
InChIKeyQQXIYIHDUKSTMT-UHFFFAOYSA-N
MW403.40 g/mol
LogP6.13
Rot. Bonds4

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

6-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 101365146) has the molecular formula C20H13F4N3S and a molecular weight of 403.40 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID101365146
Molecular FormulaC20H13F4N3S
Molecular Weight403.40 g/mol
Exact Mass403.08
IUPAC Name6-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine
SMILESFc1ccc(-c2cc3ncnc(NCc4cccc(C(F)(F)F)c4)c3s2)cc1
InChIInChI=1S/C20H13F4N3S/c21-15-6-4-13(5-7-15)17-9-16-18(28-17)19(27-11-26-16)25-10-12-2-1-3-14(8-12)20(22,23)24/h1-9,11H,10H2,(H,25,26,27)
InChIKeyQQXIYIHDUKSTMT-UHFFFAOYSA-N
XLogP6.13
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.40
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 6-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine (CID 101365146) is 6-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 6-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine is Fc1ccc(-c2cc3ncnc(NCc4cccc(C(F)(F)F)c4)c3s2)cc1.
What is the InChIKey of 6-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is QQXIYIHDUKSTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N3S/c21-15-6-4-13(5-7-15)17-9-16-18(28-17)19(27-11-26-16)25-10-12-2-1-3-14(8-12)20(22,23)24/h1-9,11H,10H2,(H,25,26,27).
What are the key properties of 6-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine?
6-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 403.40 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 101365146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).