2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone

C20H14F3N3O3S — CID 2228117

IUPAC2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone
SMILESCc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C20H14F3N3O3S/c1-12-5-7-13(8-6-12)16-10-18(20(21,22)23)25-19(24-16)30-11-17(27)14-3-2-4-15(9-14)26(28)29/h2-10H,11H2,1H3
InChIKeyTWMLJWNCJZPSMK-UHFFFAOYSA-N
MW433.41 g/mol
LogP5.35
Rot. Bonds6

About 2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone

2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone (PubChem CID 2228117) has the molecular formula C20H14F3N3O3S and a molecular weight of 433.41 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone
PubChem CID2228117
Molecular FormulaC20H14F3N3O3S
Molecular Weight433.41 g/mol
Exact Mass433.07
IUPAC Name2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone
SMILESCc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C20H14F3N3O3S/c1-12-5-7-13(8-6-12)16-10-18(20(21,22)23)25-19(24-16)30-11-17(27)14-3-2-4-15(9-14)26(28)29/h2-10H,11H2,1H3
InChIKeyTWMLJWNCJZPSMK-UHFFFAOYSA-N
XLogP5.35
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.41
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone (CID 2228117) is 2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone is Cc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone?
The InChIKey is TWMLJWNCJZPSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O3S/c1-12-5-7-13(8-6-12)16-10-18(20(21,22)23)25-19(24-16)30-11-17(27)14-3-2-4-15(9-14)26(28)29/h2-10H,11H2,1H3.
What are the key properties of 2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone?
2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone has a molecular weight of 433.41 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 2228117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).