[6-(benzylamino)-2-methylsulfanylpyrimidin-4-yl]methyl 2-[3-(trifluoromethyl)phenyl]acetate

C22H20F3N3O2S — CID 58119260

IUPAC[6-(benzylamino)-2-methylsulfanylpyrimidin-4-yl]methyl 2-[3-(trifluoromethyl)phenyl]acetate
SMILESCSc1nc(COC(=O)Cc2cccc(C(F)(F)F)c2)cc(NCc2ccccc2)n1
InChIInChI=1S/C22H20F3N3O2S/c1-31-21-27-18(12-19(28-21)26-13-15-6-3-2-4-7-15)14-30-20(29)11-16-8-5-9-17(10-16)22(23,24)25/h2-10,12H,11,13-14H2,1H3,(H,26,27,28)
InChIKeyYPWWRZOANXTTNK-UHFFFAOYSA-N
MW447.48 g/mol
LogP5.12
Rot. Bonds8

About [6-(benzylamino)-2-methylsulfanylpyrimidin-4-yl]methyl 2-[3-(trifluoromethyl)phenyl]acetate

[6-(benzylamino)-2-methylsulfanylpyrimidin-4-yl]methyl 2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 58119260) has the molecular formula C22H20F3N3O2S and a molecular weight of 447.48 g/mol. Its IUPAC name is [6-(benzylamino)-2-methylsulfanylpyrimidin-4-yl]methyl 2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name[6-(benzylamino)-2-methylsulfanylpyrimidin-4-yl]methyl 2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID58119260
Molecular FormulaC22H20F3N3O2S
Molecular Weight447.48 g/mol
Exact Mass447.12
IUPAC Name[6-(benzylamino)-2-methylsulfanylpyrimidin-4-yl]methyl 2-[3-(trifluoromethyl)phenyl]acetate
SMILESCSc1nc(COC(=O)Cc2cccc(C(F)(F)F)c2)cc(NCc2ccccc2)n1
InChIInChI=1S/C22H20F3N3O2S/c1-31-21-27-18(12-19(28-21)26-13-15-6-3-2-4-7-15)14-30-20(29)11-16-8-5-9-17(10-16)22(23,24)25/h2-10,12H,11,13-14H2,1H3,(H,26,27,28)
InChIKeyYPWWRZOANXTTNK-UHFFFAOYSA-N
XLogP5.12
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.48
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(benzylamino)-2-methylsulfanylpyrimidin-4-yl]methyl 2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of [6-(benzylamino)-2-methylsulfanylpyrimidin-4-yl]methyl 2-[3-(trifluoromethyl)phenyl]acetate (CID 58119260) is [6-(benzylamino)-2-methylsulfanylpyrimidin-4-yl]methyl 2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for [6-(benzylamino)-2-methylsulfanylpyrimidin-4-yl]methyl 2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for [6-(benzylamino)-2-methylsulfanylpyrimidin-4-yl]methyl 2-[3-(trifluoromethyl)phenyl]acetate is CSc1nc(COC(=O)Cc2cccc(C(F)(F)F)c2)cc(NCc2ccccc2)n1.
What is the InChIKey of [6-(benzylamino)-2-methylsulfanylpyrimidin-4-yl]methyl 2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is YPWWRZOANXTTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2S/c1-31-21-27-18(12-19(28-21)26-13-15-6-3-2-4-7-15)14-30-20(29)11-16-8-5-9-17(10-16)22(23,24)25/h2-10,12H,11,13-14H2,1H3,(H,26,27,28).
What are the key properties of [6-(benzylamino)-2-methylsulfanylpyrimidin-4-yl]methyl 2-[3-(trifluoromethyl)phenyl]acetate?
[6-(benzylamino)-2-methylsulfanylpyrimidin-4-yl]methyl 2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 447.48 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(benzylamino)-2-methylsulfanylpyrimidin-4-yl]methyl 2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 58119260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).