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

C19H15BrN2O2S — CID 995842

IUPAC2-[4-(4-bromophenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone
SMILESCc1cc(Oc2ccc(Br)cc2)nc(SCC(=O)c2ccccc2)n1
InChIInChI=1S/C19H15BrN2O2S/c1-13-11-18(24-16-9-7-15(20)8-10-16)22-19(21-13)25-12-17(23)14-5-3-2-4-6-14/h2-11H,12H2,1H3
InChIKeyCAMURQTXRCEIPC-UHFFFAOYSA-N
MW415.31 g/mol
LogP5.31
Rot. Bonds6

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

2-[4-(4-bromophenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone (PubChem CID 995842) has the molecular formula C19H15BrN2O2S and a molecular weight of 415.31 g/mol. Its IUPAC name is 2-[4-(4-bromophenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-[4-(4-bromophenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone
PubChem CID995842
Molecular FormulaC19H15BrN2O2S
Molecular Weight415.31 g/mol
Exact Mass414.00
IUPAC Name2-[4-(4-bromophenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone
SMILESCc1cc(Oc2ccc(Br)cc2)nc(SCC(=O)c2ccccc2)n1
InChIInChI=1S/C19H15BrN2O2S/c1-13-11-18(24-16-9-7-15(20)8-10-16)22-19(21-13)25-12-17(23)14-5-3-2-4-6-14/h2-11H,12H2,1H3
InChIKeyCAMURQTXRCEIPC-UHFFFAOYSA-N
XLogP5.31
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.31
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone?
The IUPAC name of 2-[4-(4-bromophenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone (CID 995842) is 2-[4-(4-bromophenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-[4-(4-bromophenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone?
The canonical SMILES for 2-[4-(4-bromophenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone is Cc1cc(Oc2ccc(Br)cc2)nc(SCC(=O)c2ccccc2)n1.
What is the InChIKey of 2-[4-(4-bromophenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone?
The InChIKey is CAMURQTXRCEIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O2S/c1-13-11-18(24-16-9-7-15(20)8-10-16)22-19(21-13)25-12-17(23)14-5-3-2-4-6-14/h2-11H,12H2,1H3.
What are the key properties of 2-[4-(4-bromophenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone?
2-[4-(4-bromophenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone has a molecular weight of 415.31 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenoxy)-6-methylpyrimidin-2-yl]sulfanyl-1-phenylethanone is sourced from PubChem (CID 995842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).