2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-phenylethanone

C20H15F3N2O2S — CID 126390105

IUPAC2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-phenylethanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)c3ccccc3)n2)cc1
InChIInChI=1S/C20H15F3N2O2S/c1-27-15-9-7-13(8-10-15)16-11-18(20(21,22)23)25-19(24-16)28-12-17(26)14-5-3-2-4-6-14/h2-11H,12H2,1H3
InChIKeyNEIOHIAMXDBDRP-UHFFFAOYSA-N
MW404.41 g/mol
LogP5.15
Rot. Bonds6

About 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-phenylethanone

2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-phenylethanone (PubChem CID 126390105) has the molecular formula C20H15F3N2O2S and a molecular weight of 404.41 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-phenylethanone
PubChem CID126390105
Molecular FormulaC20H15F3N2O2S
Molecular Weight404.41 g/mol
Exact Mass404.08
IUPAC Name2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-phenylethanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)c3ccccc3)n2)cc1
InChIInChI=1S/C20H15F3N2O2S/c1-27-15-9-7-13(8-10-15)16-11-18(20(21,22)23)25-19(24-16)28-12-17(26)14-5-3-2-4-6-14/h2-11H,12H2,1H3
InChIKeyNEIOHIAMXDBDRP-UHFFFAOYSA-N
XLogP5.15
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.41
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-phenylethanone?
The IUPAC name of 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-phenylethanone (CID 126390105) is 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-phenylethanone?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-phenylethanone is COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)c3ccccc3)n2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-phenylethanone?
The InChIKey is NEIOHIAMXDBDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O2S/c1-27-15-9-7-13(8-10-15)16-11-18(20(21,22)23)25-19(24-16)28-12-17(26)14-5-3-2-4-6-14/h2-11H,12H2,1H3.
What are the key properties of 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-phenylethanone?
2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-phenylethanone has a molecular weight of 404.41 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-phenylethanone is sourced from PubChem (CID 126390105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).