4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid

C19H16N2O2S — CID 935549

IUPAC4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESCc1cc(-c2ccccc2)nc(SCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C19H16N2O2S/c1-13-11-17(15-5-3-2-4-6-15)21-19(20-13)24-12-14-7-9-16(10-8-14)18(22)23/h2-11H,12H2,1H3,(H,22,23)
InChIKeyQPMFXKLDLDBXFX-UHFFFAOYSA-N
MW336.42 g/mol
LogP4.44
Rot. Bonds5

About 4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid

4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 935549) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is 4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID935549
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Name4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESCc1cc(-c2ccccc2)nc(SCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C19H16N2O2S/c1-13-11-17(15-5-3-2-4-6-15)21-19(20-13)24-12-14-7-9-16(10-8-14)18(22)23/h2-11H,12H2,1H3,(H,22,23)
InChIKeyQPMFXKLDLDBXFX-UHFFFAOYSA-N
XLogP4.44
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.44
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
4-(5-Allyl-6-methyl-2-methylsulfanyl-pyrimidin-4-ylamino)-benzoic acid
CID 648144
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
3-[4-[(2-Propan-2-ylquinazolin-4-yl)sulfanylmethyl]phenyl]benzoic acid
CID 71584473
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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid (CID 935549) is 4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid is Cc1cc(-c2ccccc2)nc(SCc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is QPMFXKLDLDBXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S/c1-13-11-17(15-5-3-2-4-6-15)21-19(20-13)24-12-14-7-9-16(10-8-14)18(22)23/h2-11H,12H2,1H3,(H,22,23).
What are the key properties of 4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid?
4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 336.42 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 935549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).