2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-2-phenylacetic acid

C20H18N2O3S — CID 3070920

IUPAC2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-2-phenylacetic acid
SMILESCOc1ccc(-c2cc(C)nc(SC(C(=O)O)c3ccccc3)n2)cc1
InChIInChI=1S/C20H18N2O3S/c1-13-12-17(14-8-10-16(25-2)11-9-14)22-20(21-13)26-18(19(23)24)15-6-4-3-5-7-15/h3-12,18H,1-2H3,(H,23,24)
InChIKeyOAPBYYJLNHQZCG-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.38
Rot. Bonds6

About 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-2-phenylacetic acid

2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-2-phenylacetic acid (PubChem CID 3070920) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-2-phenylacetic acid
PubChem CID3070920
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-2-phenylacetic acid
SMILESCOc1ccc(-c2cc(C)nc(SC(C(=O)O)c3ccccc3)n2)cc1
InChIInChI=1S/C20H18N2O3S/c1-13-12-17(14-8-10-16(25-2)11-9-14)22-20(21-13)26-18(19(23)24)15-6-4-3-5-7-15/h3-12,18H,1-2H3,(H,23,24)
InChIKeyOAPBYYJLNHQZCG-UHFFFAOYSA-N
XLogP4.38
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 ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid
CID 3059947
(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-phenylacetic acid
CID 735994
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1,2-diphenylethanone
CID 5177649
(2R)-2-[2-[(S)-carboxy(phenyl)methyl]sulfanyl-6-methylpyrimidin-4-yl]sulfanyl-2-phenylacetic acid
CID 42427660
2-[2-[carboxy(phenyl)methyl]sulfanyl-6-methylpyrimidin-4-yl]sulfanyl-2-phenylacetic acid
CID 5066196
(2R)-2-[2-[(R)-carboxy(phenyl)methyl]sulfanyl-6-methylpyrimidin-4-yl]sulfanyl-2-phenylacetic acid
CID 42427658
2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 1180873
2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenylpyrimidine
CID 27042561
ethyl 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetate
CID 126389744
methyl N-[(2S)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylpropanoyl]carbamate
CID 8512446
N-(4-iodophenyl)-2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetamide
CID 21383152
2-[[3-cyano-4-(2,5-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-2-phenylacetic acid
CID 53270237

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-2-phenylacetic acid?
The IUPAC name of 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-2-phenylacetic acid (CID 3070920) is 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-2-phenylacetic acid.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-2-phenylacetic acid?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-2-phenylacetic acid is COc1ccc(-c2cc(C)nc(SC(C(=O)O)c3ccccc3)n2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-2-phenylacetic acid?
The InChIKey is OAPBYYJLNHQZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-13-12-17(14-8-10-16(25-2)11-9-14)22-20(21-13)26-18(19(23)24)15-6-4-3-5-7-15/h3-12,18H,1-2H3,(H,23,24).
What are the key properties of 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-2-phenylacetic acid?
2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-2-phenylacetic acid has a molecular weight of 366.44 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-2-phenylacetic acid is sourced from PubChem (CID 3070920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).