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

C19H11BrClF3N2OS — CID 21383060

IUPAC1-(4-bromophenyl)-2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESO=C(CSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1)c1ccc(Br)cc1
InChIInChI=1S/C19H11BrClF3N2OS/c20-13-5-1-12(2-6-13)16(27)10-28-18-25-15(9-17(26-18)19(22,23)24)11-3-7-14(21)8-4-11/h1-9H,10H2
InChIKeyTUVVQICAUPRDKG-UHFFFAOYSA-N
MW487.73 g/mol
LogP6.55
Rot. Bonds5

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

1-(4-bromophenyl)-2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (PubChem CID 21383060) has the molecular formula C19H11BrClF3N2OS and a molecular weight of 487.73 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
PubChem CID21383060
Molecular FormulaC19H11BrClF3N2OS
Molecular Weight487.73 g/mol
Exact Mass485.94
IUPAC Name1-(4-bromophenyl)-2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESO=C(CSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1)c1ccc(Br)cc1
InChIInChI=1S/C19H11BrClF3N2OS/c20-13-5-1-12(2-6-13)16(27)10-28-18-25-15(9-17(26-18)19(22,23)24)11-3-7-14(21)8-4-11/h1-9H,10H2
InChIKeyTUVVQICAUPRDKG-UHFFFAOYSA-N
XLogP6.55
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.73
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 82018277
1-(4-bromophenyl)-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 1254138
2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 2231260
N-[(4-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146198
1-(4-bromophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone
CID 2238750
4-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
CID 126390833
N-(2,5-dichlorophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146071
N-(3-chloro-4-fluorophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1140813
N-(5-chloro-2-cyanophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 21382890
2-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine
CID 126391565
N-(3,4-dichlorophenyl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146151
N,N-dimethyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 71296347

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (CID 21383060) is 1-(4-bromophenyl)-2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is O=C(CSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The InChIKey is TUVVQICAUPRDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrClF3N2OS/c20-13-5-1-12(2-6-13)16(27)10-28-18-25-15(9-17(26-18)19(22,23)24)11-3-7-14(21)8-4-11/h1-9H,10H2.
What are the key properties of 1-(4-bromophenyl)-2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
1-(4-bromophenyl)-2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone has a molecular weight of 487.73 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is sourced from PubChem (CID 21383060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).