4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorobenzoic acid

C13H11FN2O2S — CID 55106476

IUPAC4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorobenzoic acid
SMILESCc1cc(C)nc(Sc2ccc(C(=O)O)cc2F)n1
InChIInChI=1S/C13H11FN2O2S/c1-7-5-8(2)16-13(15-7)19-11-4-3-9(12(17)18)6-10(11)14/h3-6H,1-2H3,(H,17,18)
InChIKeyYJXXJVQKYKAPEL-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.08
Rot. Bonds3

About 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorobenzoic acid

4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorobenzoic acid (PubChem CID 55106476) has the molecular formula C13H11FN2O2S and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorobenzoic acid
PubChem CID55106476
Molecular FormulaC13H11FN2O2S
Molecular Weight278.31 g/mol
Exact Mass278.05
IUPAC Name4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorobenzoic acid
SMILESCc1cc(C)nc(Sc2ccc(C(=O)O)cc2F)n1
InChIInChI=1S/C13H11FN2O2S/c1-7-5-8(2)16-13(15-7)19-11-4-3-9(12(17)18)6-10(11)14/h3-6H,1-2H3,(H,17,18)
InChIKeyYJXXJVQKYKAPEL-UHFFFAOYSA-N
XLogP3.08
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-{[(4,6-Dimethyl-2-pyrimidinyl)thio]methyl}benzoic acid
CID 893891
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
US9969726, Example 103
CID 118586686
Benzeneacetic acid, alpha-((4,6-dimethyl-2-pyrimidinyl)thio)-
CID 3070918
4-[(4-Methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 1090735
Methyl 4-(((4-methyl-6-(trifluoromethyl)pyrimidin-2-yl)thio)methyl)benzoate
CID 24320925
3-[4-(Trifluoromethyl)pyrimidin-2-yl]sulfanylbenzoic acid
CID 64584498
4-[2-(4-Methyl-6-phenylpyrimidin-2-yl)sulfanylethyl]benzoic acid
CID 118724370

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorobenzoic acid?
The IUPAC name of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorobenzoic acid (CID 55106476) is 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorobenzoic acid.
What is the SMILES notation for 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorobenzoic acid?
The canonical SMILES for 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorobenzoic acid is Cc1cc(C)nc(Sc2ccc(C(=O)O)cc2F)n1.
What is the InChIKey of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorobenzoic acid?
The InChIKey is YJXXJVQKYKAPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2S/c1-7-5-8(2)16-13(15-7)19-11-4-3-9(12(17)18)6-10(11)14/h3-6H,1-2H3,(H,17,18).
What are the key properties of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorobenzoic acid?
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorobenzoic acid has a molecular weight of 278.31 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorobenzoic acid is sourced from PubChem (CID 55106476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).