3-[[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid

C20H18N2O3S — CID 1265466

IUPAC3-[[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESCOc1ccc(-c2cc(C)nc(SCc3cccc(C(=O)O)c3)n2)cc1
InChIInChI=1S/C20H18N2O3S/c1-13-10-18(15-6-8-17(25-2)9-7-15)22-20(21-13)26-12-14-4-3-5-16(11-14)19(23)24/h3-11H,12H2,1-2H3,(H,23,24)
InChIKeyZRZQNERIOLEQBV-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.45
Rot. Bonds6

About 3-[[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid

3-[[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 1265466) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is 3-[[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid
PubChem CID1265466
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name3-[[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESCOc1ccc(-c2cc(C)nc(SCc3cccc(C(=O)O)c3)n2)cc1
InChIInChI=1S/C20H18N2O3S/c1-13-10-18(15-6-8-17(25-2)9-7-15)22-20(21-13)26-12-14-4-3-5-16(11-14)19(23)24/h3-11H,12H2,1-2H3,(H,23,24)
InChIKeyZRZQNERIOLEQBV-UHFFFAOYSA-N
XLogP4.45
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 1151680
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3-({[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}methyl)benzoic acid
CID 2019604
3-{6-[2-(3,4-Dimethoxy-phenyl)-ethylamino]-2-methylsulfanyl-pyrimidin-4-yl}-benzoic acid
CID 53325848
1-[3-[(4,6-Dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 701556
3-[[[4-(4-Methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]methyl]benzoic acid
CID 1252042
4-(5-Allyl-2-(4-methoxyphenyl)-6-methylpyrimidin-4-ylamino)benzoic acid
CID 54586993
2-(4,6-Dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxy-3-methylphenyl)ethanone
CID 715415
4-{[(4-Methyl-6-phenyl-2-pyrimidinyl)thio]methyl}benzoic acid
CID 935549
US9969726, Example 87
CID 118586642
Benzeneacetic acid, alpha-((4-(4-methoxyphenyl)-6-methyl-2-pyrimidinyl)thio)-
CID 3070920
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CID 694598

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid (CID 1265466) is 3-[[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid is COc1ccc(-c2cc(C)nc(SCc3cccc(C(=O)O)c3)n2)cc1.
What is the InChIKey of 3-[[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is ZRZQNERIOLEQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-13-10-18(15-6-8-17(25-2)9-7-15)22-20(21-13)26-12-14-4-3-5-16(11-14)19(23)24/h3-11H,12H2,1-2H3,(H,23,24).
What are the key properties of 3-[[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid?
3-[[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 366.44 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 1265466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).