2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-bromophenyl)ethanone

C20H16BrN3O2S — CID 155559179

IUPAC2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-bromophenyl)ethanone
SMILESCC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C20H16BrN3O2S/c1-13(25)14-4-8-17(9-5-14)23-19-10-11-22-20(24-19)27-12-18(26)15-2-6-16(21)7-3-15/h2-11H,12H2,1H3,(H,22,23,24)
InChIKeyQUFIVVJARRBROM-UHFFFAOYSA-N
MW442.34 g/mol
LogP5.16
Rot. Bonds7

About 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-bromophenyl)ethanone

2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-bromophenyl)ethanone (PubChem CID 155559179) has the molecular formula C20H16BrN3O2S and a molecular weight of 442.34 g/mol. Its IUPAC name is 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-bromophenyl)ethanone.

Molecular Properties

Compound Name2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-bromophenyl)ethanone
PubChem CID155559179
Molecular FormulaC20H16BrN3O2S
Molecular Weight442.34 g/mol
Exact Mass441.01
IUPAC Name2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-bromophenyl)ethanone
SMILESCC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C20H16BrN3O2S/c1-13(25)14-4-8-17(9-5-14)23-19-10-11-22-20(24-19)27-12-18(26)15-2-6-16(21)7-3-15/h2-11H,12H2,1H3,(H,22,23,24)
InChIKeyQUFIVVJARRBROM-UHFFFAOYSA-N
XLogP5.16
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.34
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-bromophenyl)ethanone?
The IUPAC name of 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-bromophenyl)ethanone (CID 155559179) is 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-bromophenyl)ethanone.
What is the SMILES notation for 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-bromophenyl)ethanone?
The canonical SMILES for 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-bromophenyl)ethanone is CC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(Br)cc3)n2)cc1.
What is the InChIKey of 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-bromophenyl)ethanone?
The InChIKey is QUFIVVJARRBROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O2S/c1-13(25)14-4-8-17(9-5-14)23-19-10-11-22-20(24-19)27-12-18(26)15-2-6-16(21)7-3-15/h2-11H,12H2,1H3,(H,22,23,24).
What are the key properties of 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-bromophenyl)ethanone?
2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-bromophenyl)ethanone has a molecular weight of 442.34 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylanilino)pyrimidin-2-yl]sulfanyl-1-(4-bromophenyl)ethanone is sourced from PubChem (CID 155559179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).