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

C19H13F3N2O2S — CID 2008984

IUPAC4-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C19H13F3N2O2S/c20-19(21,22)16-10-15(13-4-2-1-3-5-13)23-18(24-16)27-11-12-6-8-14(9-7-12)17(25)26/h1-10H,11H2,(H,25,26)
InChIKeyAJJAKJHOJWRKSX-UHFFFAOYSA-N
MW390.39 g/mol
LogP5.15
Rot. Bonds5

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

4-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 2008984) has the molecular formula C19H13F3N2O2S and a molecular weight of 390.39 g/mol. Its IUPAC name is 4-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
PubChem CID2008984
Molecular FormulaC19H13F3N2O2S
Molecular Weight390.39 g/mol
Exact Mass390.06
IUPAC Name4-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C19H13F3N2O2S/c20-19(21,22)16-10-15(13-4-2-1-3-5-13)23-18(24-16)27-11-12-6-8-14(9-7-12)17(25)26/h1-10H,11H2,(H,25,26)
InChIKeyAJJAKJHOJWRKSX-UHFFFAOYSA-N
XLogP5.15
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 ≤ 55.15
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
4-(4-Methyl-pyrimidin-2-ylsulfanylmethyl)-benzoic acid
CID 963556
3-[(4-Methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 971004
3-({[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}methyl)benzoic acid
CID 2019604
3-[(4-Chloro-5-cyano-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 118908916
3-{[(4,6-Dimethyl-2-pyrimidinyl)thio]methyl}benzoic acid
CID 893891
3-[[[4-(4-Methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]methyl]benzoic acid
CID 1252042
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
4-[4-[(2-Propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid
CID 71584474
(Z)-4-[4-[[5-ethoxycarbonyl-4-ethyl-6-(4-fluorophenyl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 127035226
4-{[(4-Methyl-6-phenyl-2-pyrimidinyl)thio]methyl}benzoic acid
CID 935549

Frequently Asked Questions

What is the IUPAC name of 4-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid (CID 2008984) is 4-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is AJJAKJHOJWRKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O2S/c20-19(21,22)16-10-15(13-4-2-1-3-5-13)23-18(24-16)27-11-12-6-8-14(9-7-12)17(25)26/h1-10H,11H2,(H,25,26).
What are the key properties of 4-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
4-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 390.39 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 2008984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).