4-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylbenzoic acid

C18H14N2O2S — CID 118724371

IUPAC4-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylbenzoic acid
SMILESCc1cc(-c2ccccc2)nc(Sc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C18H14N2O2S/c1-12-11-16(13-5-3-2-4-6-13)20-18(19-12)23-15-9-7-14(8-10-15)17(21)22/h2-11H,1H3,(H,21,22)
InChIKeyWPQBSDQOYBAQND-UHFFFAOYSA-N
MW322.39 g/mol
LogP4.30
Rot. Bonds4

About 4-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylbenzoic acid

4-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylbenzoic acid (PubChem CID 118724371) has the molecular formula C18H14N2O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is 4-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylbenzoic acid
PubChem CID118724371
Molecular FormulaC18H14N2O2S
Molecular Weight322.39 g/mol
Exact Mass322.08
IUPAC Name4-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylbenzoic acid
SMILESCc1cc(-c2ccccc2)nc(Sc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C18H14N2O2S/c1-12-11-16(13-5-3-2-4-6-13)20-18(19-12)23-15-9-7-14(8-10-15)17(21)22/h2-11H,1H3,(H,21,22)
InChIKeyWPQBSDQOYBAQND-UHFFFAOYSA-N
XLogP4.30
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 54.30
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-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
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 112
CID 118577275

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylbenzoic acid?
The IUPAC name of 4-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylbenzoic acid (CID 118724371) is 4-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylbenzoic acid.
What is the SMILES notation for 4-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylbenzoic acid?
The canonical SMILES for 4-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylbenzoic acid is Cc1cc(-c2ccccc2)nc(Sc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylbenzoic acid?
The InChIKey is WPQBSDQOYBAQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2S/c1-12-11-16(13-5-3-2-4-6-13)20-18(19-12)23-15-9-7-14(8-10-15)17(21)22/h2-11H,1H3,(H,21,22).
What are the key properties of 4-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylbenzoic acid?
4-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylbenzoic acid has a molecular weight of 322.39 g/mol, XLogP of 4.30, 4 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)sulfanylbenzoic acid is sourced from PubChem (CID 118724371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).