2-(benzylamino)-3-methyl-6-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-one

C21H16F3N3OS — CID 46942518

IUPAC2-(benzylamino)-3-methyl-6-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-one
SMILESCn1c(NCc2ccccc2)nc2cc(-c3cccc(C(F)(F)F)c3)sc2c1=O
InChIInChI=1S/C21H16F3N3OS/c1-27-19(28)18-16(26-20(27)25-12-13-6-3-2-4-7-13)11-17(29-18)14-8-5-9-15(10-14)21(22,23)24/h2-11H,12H2,1H3,(H,25,26)
InChIKeyAUIZCSQDMDGMOX-UHFFFAOYSA-N
MW415.44 g/mol
LogP5.29
Rot. Bonds4

About 2-(benzylamino)-3-methyl-6-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-one

2-(benzylamino)-3-methyl-6-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 46942518) has the molecular formula C21H16F3N3OS and a molecular weight of 415.44 g/mol. Its IUPAC name is 2-(benzylamino)-3-methyl-6-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(benzylamino)-3-methyl-6-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID46942518
Molecular FormulaC21H16F3N3OS
Molecular Weight415.44 g/mol
Exact Mass415.10
IUPAC Name2-(benzylamino)-3-methyl-6-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-one
SMILESCn1c(NCc2ccccc2)nc2cc(-c3cccc(C(F)(F)F)c3)sc2c1=O
InChIInChI=1S/C21H16F3N3OS/c1-27-19(28)18-16(26-20(27)25-12-13-6-3-2-4-7-13)11-17(29-18)14-8-5-9-15(10-14)21(22,23)24/h2-11H,12H2,1H3,(H,25,26)
InChIKeyAUIZCSQDMDGMOX-UHFFFAOYSA-N
XLogP5.29
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-3-methyl-6-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-(benzylamino)-3-methyl-6-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-one (CID 46942518) is 2-(benzylamino)-3-methyl-6-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-(benzylamino)-3-methyl-6-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-(benzylamino)-3-methyl-6-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-one is Cn1c(NCc2ccccc2)nc2cc(-c3cccc(C(F)(F)F)c3)sc2c1=O.
What is the InChIKey of 2-(benzylamino)-3-methyl-6-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is AUIZCSQDMDGMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3OS/c1-27-19(28)18-16(26-20(27)25-12-13-6-3-2-4-7-13)11-17(29-18)14-8-5-9-15(10-14)21(22,23)24/h2-11H,12H2,1H3,(H,25,26).
What are the key properties of 2-(benzylamino)-3-methyl-6-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-one?
2-(benzylamino)-3-methyl-6-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 415.44 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-3-methyl-6-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 46942518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).