2-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid

C19H13F3N2O2S — CID 3065174

IUPAC2-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)C(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)c1ccccc1
InChIInChI=1S/C19H13F3N2O2S/c20-19(21,22)15-11-14(12-7-3-1-4-8-12)23-18(24-15)27-16(17(25)26)13-9-5-2-6-10-13/h1-11,16H,(H,25,26)
InChIKeyAQEVAFZLDGPQFC-UHFFFAOYSA-N
MW390.39 g/mol
LogP5.08
Rot. Bonds5

About 2-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid

2-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid (PubChem CID 3065174) has the molecular formula C19H13F3N2O2S and a molecular weight of 390.39 g/mol. Its IUPAC name is 2-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid
PubChem CID3065174
Molecular FormulaC19H13F3N2O2S
Molecular Weight390.39 g/mol
Exact Mass390.06
IUPAC Name2-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid
SMILESO=C(O)C(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)c1ccccc1
InChIInChI=1S/C19H13F3N2O2S/c20-19(21,22)15-11-14(12-7-3-1-4-8-12)23-18(24-15)27-16(17(25)26)13-9-5-2-6-10-13/h1-11,16H,(H,25,26)
InChIKeyAQEVAFZLDGPQFC-UHFFFAOYSA-N
XLogP5.08
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.39
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Benzeneacetic acid, alpha-((4-methyl-6-phenyl-2-pyrimidinyl)thio)-
CID 3059947
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
Acetic acid, ((4-methyl-6-phenyl-2-pyrimidinyl)thio)-
CID 612222
Benzeneacetic acid, alpha-((4-methyl-2-pyrimidinyl)thio)-
CID 617958
3-{[(4,6-Dimethyl-2-pyrimidinyl)thio]methyl}benzoic acid
CID 893891
3-({[4-(4-Chlorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio}methyl)benzoic acid
CID 2222590
4-({[4-(4-Chlorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio}methyl)benzoic acid
CID 2229506
2-{[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-thio}propanoic acid
CID 3145614
2-[4-[(2-Phenyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic acid
CID 71625095
4-{[(4-Methyl-6-phenyl-2-pyrimidinyl)thio]methyl}benzoic acid
CID 935549
4-(4-Phenyl-6-trifluoromethyl-pyrimidin-2-ylsulfanylmethyl)-benzoic acid
CID 2008984

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid (CID 3065174) is 2-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid is O=C(O)C(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)c1ccccc1.
What is the InChIKey of 2-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is AQEVAFZLDGPQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O2S/c20-19(21,22)15-11-14(12-7-3-1-4-8-12)23-18(24-15)27-16(17(25)26)13-9-5-2-6-10-13/h1-11,16H,(H,25,26).
What are the key properties of 2-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid?
2-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 390.39 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 3065174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).