2-(1-benzothiophen-3-yl)-5-methylpyrimidin-4-amine;2,2,2-trifluoroacetic acid

C15H12F3N3O2S — CID 154889559

IUPAC2-(1-benzothiophen-3-yl)-5-methylpyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCc1cnc(-c2csc3ccccc23)nc1N.O=C(O)C(F)(F)F
InChIInChI=1S/C13H11N3S.C2HF3O2/c1-8-6-15-13(16-12(8)14)10-7-17-11-5-3-2-4-9(10)11;3-2(4,5)1(6)7/h2-7H,1H3,(H2,14,15,16);(H,6,7)
InChIKeyZMXFTVSGWWKPCD-UHFFFAOYSA-N
MW355.34 g/mol
LogP3.88
Rot. Bonds1

About 2-(1-benzothiophen-3-yl)-5-methylpyrimidin-4-amine;2,2,2-trifluoroacetic acid

2-(1-benzothiophen-3-yl)-5-methylpyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 154889559) has the molecular formula C15H12F3N3O2S and a molecular weight of 355.34 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-5-methylpyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-5-methylpyrimidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID154889559
Molecular FormulaC15H12F3N3O2S
Molecular Weight355.34 g/mol
Exact Mass355.06
IUPAC Name2-(1-benzothiophen-3-yl)-5-methylpyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCc1cnc(-c2csc3ccccc23)nc1N.O=C(O)C(F)(F)F
InChIInChI=1S/C13H11N3S.C2HF3O2/c1-8-6-15-13(16-12(8)14)10-7-17-11-5-3-2-4-9(10)11;3-2(4,5)1(6)7/h2-7H,1H3,(H2,14,15,16);(H,6,7)
InChIKeyZMXFTVSGWWKPCD-UHFFFAOYSA-N
XLogP3.88
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-benzothiophen-3-yl)-5-methyl-N-phenylpyrimidin-4-amine
CID 117090654
2-(1-benzothiophen-3-yl)-5-bromo-6-methylpyrimidin-4-amine
CID 66303207
2-(1-benzothiophen-3-yl)-6-ethyl-5-methylpyrimidin-4-amine
CID 55222097
2-(1-benzothiophen-3-yl)-7H-purin-6-amine
CID 117079160
6-(1-benzothiophen-3-yl)-3-methyl-1,2,4-triazin-5-amine
CID 116823524
3-amino-5-(1-benzothiophen-3-yl)-4-methylthiophene-2-carboxylic acid
CID 83034681
2-(1-benzothiophen-3-yl)-4,6-dichloro-5-fluoropyrimidine
CID 80550933
1-[2-(1-benzothiophen-3-yl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 62699422
2-amino-1-(1-benzothiophen-3-yl)-2-methylpropan-1-one
CID 23618738
methyl 5-(1-benzothiophen-3-yl)-2-bromo-1,3-thiazole-4-carboxylate
CID 106510313
1-(4-amino-3-methylphenyl)-2-(1-benzothiophen-3-yl)ethanone
CID 116553925
3-(1-benzothiophen-3-yl)-5-chloro-1,2,4-oxadiazole
CID 62698853

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-5-methylpyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(1-benzothiophen-3-yl)-5-methylpyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 154889559) is 2-(1-benzothiophen-3-yl)-5-methylpyrimidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-5-methylpyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-5-methylpyrimidin-4-amine;2,2,2-trifluoroacetic acid is Cc1cnc(-c2csc3ccccc23)nc1N.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-5-methylpyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is ZMXFTVSGWWKPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S.C2HF3O2/c1-8-6-15-13(16-12(8)14)10-7-17-11-5-3-2-4-9(10)11;3-2(4,5)1(6)7/h2-7H,1H3,(H2,14,15,16);(H,6,7).
What are the key properties of 2-(1-benzothiophen-3-yl)-5-methylpyrimidin-4-amine;2,2,2-trifluoroacetic acid?
2-(1-benzothiophen-3-yl)-5-methylpyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 355.34 g/mol, XLogP of 3.88, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-5-methylpyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154889559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).