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

C19H13F3N2OS — CID 1260994

IUPAC1-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESO=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)c1ccccc1
InChIInChI=1S/C19H13F3N2OS/c20-19(21,22)17-11-15(13-7-3-1-4-8-13)23-18(24-17)26-12-16(25)14-9-5-2-6-10-14/h1-11H,12H2
InChIKeyHULCHIJOLDWRAF-UHFFFAOYSA-N
MW374.39 g/mol
LogP5.14
Rot. Bonds5

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

1-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (PubChem CID 1260994) has the molecular formula C19H13F3N2OS and a molecular weight of 374.39 g/mol. Its IUPAC name is 1-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
PubChem CID1260994
Molecular FormulaC19H13F3N2OS
Molecular Weight374.39 g/mol
Exact Mass374.07
IUPAC Name1-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESO=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)c1ccccc1
InChIInChI=1S/C19H13F3N2OS/c20-19(21,22)17-11-15(13-7-3-1-4-8-13)23-18(24-17)26-12-16(25)14-9-5-2-6-10-14/h1-11H,12H2
InChIKeyHULCHIJOLDWRAF-UHFFFAOYSA-N
XLogP5.14
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.39
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-Difluoro-phenyl)-2-(4,6-dimethyl-pyrimidin-2-ylsulfanyl)-ethanone
CID 694586
1-(3,4-Dimethyl-phenyl)-2-(4,6-dimethyl-pyrimidin-2-ylsulfanyl)-ethanone
CID 784992
1-(4-Fluorophenyl)-2-(2-propan-2-ylquinazolin-4-yl)sulfanylethanone
CID 1442866
3-fluoro-N-[[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]carbamoyl]benzamide
CID 1508267
3-({[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}methyl)benzoic acid
CID 2019604
{[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-thio}acetic acid
CID 801748
2-[6-Methyl-2-(2-oxo-2-phenyl-ethylsulfanyl)-pyrimidin-4-ylsulfanyl]-acetamide
CID 652313
2-(4-Methyl-6-piperidin-1-yl-pyrimidin-2-ylsulfanyl)-1-phenyl-ethanone
CID 653296
2-(4-Methyl-6-pyrrolidin-1-yl-pyrimidin-2-ylsulfanyl)-1-phenyl-ethanone
CID 865548
2-{[4-Methyl-6-(trifluoromethyl)-2-pyrimidinyl]thio}-1-(3-nitrophenyl)ethanone
CID 1266660
2-[6-Methyl-2-(2-oxo-2-phenyl-ethylsulfanyl)-pyrimidin-4-ylsulfanyl]-1-p-tolyl-ethanone
CID 1374630
1-(4-Methylphenyl)-2-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)sulfanyl]ethanone
CID 1630077

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The IUPAC name of 1-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (CID 1260994) is 1-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The canonical SMILES for 1-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The InChIKey is HULCHIJOLDWRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2OS/c20-19(21,22)17-11-15(13-7-3-1-4-8-13)23-18(24-17)26-12-16(25)14-9-5-2-6-10-14/h1-11H,12H2.
What are the key properties of 1-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
1-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone has a molecular weight of 374.39 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is sourced from PubChem (CID 1260994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).