4-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-2-yl]pyrimidin-2-amine

C21H16F3N3S — CID 24878615

IUPAC4-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-2-yl]pyrimidin-2-amine
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(Cc3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C21H16F3N3S/c1-12-16-11-14(9-13-3-2-4-15(10-13)21(22,23)24)5-6-18(16)28-19(12)17-7-8-26-20(25)27-17/h2-8,10-11H,9H2,1H3,(H2,25,26,27)
InChIKeyDBTSLUJDTRBXDD-UHFFFAOYSA-N
MW399.44 g/mol
LogP5.86
Rot. Bonds3

About 4-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-2-yl]pyrimidin-2-amine

4-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-2-yl]pyrimidin-2-amine (PubChem CID 24878615) has the molecular formula C21H16F3N3S and a molecular weight of 399.44 g/mol. Its IUPAC name is 4-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-2-yl]pyrimidin-2-amine
PubChem CID24878615
Molecular FormulaC21H16F3N3S
Molecular Weight399.44 g/mol
Exact Mass399.10
IUPAC Name4-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-2-yl]pyrimidin-2-amine
SMILESCc1c(-c2ccnc(N)n2)sc2ccc(Cc3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C21H16F3N3S/c1-12-16-11-14(9-13-3-2-4-15(10-13)21(22,23)24)5-6-18(16)28-19(12)17-7-8-26-20(25)27-17/h2-8,10-11H,9H2,1H3,(H2,25,26,27)
InChIKeyDBTSLUJDTRBXDD-UHFFFAOYSA-N
XLogP5.86
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.44
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-2-yl]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-2-yl]pyrimidin-2-amine?
The IUPAC name of 4-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-2-yl]pyrimidin-2-amine (CID 24878615) is 4-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-2-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-2-yl]pyrimidin-2-amine is Cc1c(-c2ccnc(N)n2)sc2ccc(Cc3cccc(C(F)(F)F)c3)cc12.
What is the InChIKey of 4-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-2-yl]pyrimidin-2-amine?
The InChIKey is DBTSLUJDTRBXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3S/c1-12-16-11-14(9-13-3-2-4-15(10-13)21(22,23)24)5-6-18(16)28-19(12)17-7-8-26-20(25)27-17/h2-8,10-11H,9H2,1H3,(H2,25,26,27).
What are the key properties of 4-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-2-yl]pyrimidin-2-amine?
4-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-2-yl]pyrimidin-2-amine has a molecular weight of 399.44 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 24878615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).