1-(3-nitrophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone

C19H12F3N3O3S — CID 1261022

IUPAC1-(3-nitrophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESO=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H12F3N3O3S/c20-19(21,22)17-10-15(12-5-2-1-3-6-12)23-18(24-17)29-11-16(26)13-7-4-8-14(9-13)25(27)28/h1-10H,11H2
InChIKeyUFTSJJRMEJYWAN-UHFFFAOYSA-N
MW419.38 g/mol
LogP5.05
Rot. Bonds6

About 1-(3-nitrophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone

1-(3-nitrophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (PubChem CID 1261022) has the molecular formula C19H12F3N3O3S and a molecular weight of 419.38 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(3-nitrophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
PubChem CID1261022
Molecular FormulaC19H12F3N3O3S
Molecular Weight419.38 g/mol
Exact Mass419.06
IUPAC Name1-(3-nitrophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESO=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H12F3N3O3S/c20-19(21,22)17-10-15(12-5-2-1-3-6-12)23-18(24-17)29-11-16(26)13-7-4-8-14(9-13)25(27)28/h1-10H,11H2
InChIKeyUFTSJJRMEJYWAN-UHFFFAOYSA-N
XLogP5.05
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.38
LogP ≤ 55.05
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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Related Compounds

1-(2,4-Difluoro-phenyl)-2-(4,6-dimethyl-pyrimidin-2-ylsulfanyl)-ethanone
CID 694586
4-(((4,6-dimethylpyrimidin-2-yl)sulfanyl)methyl)-N'-(1-(4-methyl-3-nitrophenyl)ethylidene)benzohydrazide
CID 24435409
2-[(4-Methyl-2-pyrimidinyl)thio]-1-(3-nitrophenyl)ethanone
CID 967267
2-[(4-Methylpyrimidin-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
CID 977824
2-{[4-Methyl-6-(trifluoromethyl)-2-pyrimidinyl]thio}-1-(3-nitrophenyl)ethanone
CID 1266660
2-{[4-(4-Methylphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio}-1-(3-nitrophenyl)ethanone
CID 2228117
2-[(4,6-Dimethylpyrimidin-2-yl)sulfanyl]-1-(4-fluorophenyl)ethan-1-one
CID 715412
2-(4,6-Dimethylpyrimidin-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 592661
2-[(4-Methyl-6-phenyl-2-pyrimidinyl)thio]-1-(3-nitrophenyl)ethanone
CID 2237362
N-(3-benzoylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 134433590
2-{[4-Methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-1-phenylethan-1-one
CID 935313
2-[(4,6-Dimethylpyrimidin-2-yl)sulfanyl]-1-phenylethanone
CID 716892

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The IUPAC name of 1-(3-nitrophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (CID 1261022) is 1-(3-nitrophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(3-nitrophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(3-nitrophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The InChIKey is UFTSJJRMEJYWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O3S/c20-19(21,22)17-10-15(12-5-2-1-3-6-12)23-18(24-17)29-11-16(26)13-7-4-8-14(9-13)25(27)28/h1-10H,11H2.
What are the key properties of 1-(3-nitrophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
1-(3-nitrophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone has a molecular weight of 419.38 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is sourced from PubChem (CID 1261022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).