2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone

C20H18N2O2S — CID 2332406

IUPAC2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone
SMILESCOc1ccc(-c2cc(C)nc(SCC(=O)c3ccccc3)n2)cc1
InChIInChI=1S/C20H18N2O2S/c1-14-12-18(15-8-10-17(24-2)11-9-15)22-20(21-14)25-13-19(23)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3
InChIKeyOAPIUCYVVNTNBS-UHFFFAOYSA-N
MW350.44 g/mol
LogP4.44
Rot. Bonds6

About 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone

2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone (PubChem CID 2332406) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone
PubChem CID2332406
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC Name2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone
SMILESCOc1ccc(-c2cc(C)nc(SCC(=O)c3ccccc3)n2)cc1
InChIInChI=1S/C20H18N2O2S/c1-14-12-18(15-8-10-17(24-2)11-9-15)22-20(21-14)25-13-19(23)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3
InChIKeyOAPIUCYVVNTNBS-UHFFFAOYSA-N
XLogP4.44
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone?
The IUPAC name of 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone (CID 2332406) is 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone is COc1ccc(-c2cc(C)nc(SCC(=O)c3ccccc3)n2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone?
The InChIKey is OAPIUCYVVNTNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S/c1-14-12-18(15-8-10-17(24-2)11-9-15)22-20(21-14)25-13-19(23)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3.
What are the key properties of 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone?
2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone has a molecular weight of 350.44 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 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-1-phenylethanone is sourced from PubChem (CID 2332406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).