6-(4-hydroxy-3-methoxyphenyl)-2-phenacylsulfanyl-3-phenylpyrimidin-4-one;hydrobromide

C25H21BrN2O4S — CID 90486508

IUPAC6-(4-hydroxy-3-methoxyphenyl)-2-phenacylsulfanyl-3-phenylpyrimidin-4-one;hydrobromide
SMILESBr.COc1cc(-c2cc(=O)n(-c3ccccc3)c(SCC(=O)c3ccccc3)n2)ccc1O
InChIInChI=1S/C25H20N2O4S.BrH/c1-31-23-14-18(12-13-21(23)28)20-15-24(30)27(19-10-6-3-7-11-19)25(26-20)32-16-22(29)17-8-4-2-5-9-17;/h2-15,28H,16H2,1H3;1H
InChIKeySMDUTVVXZUAXLF-UHFFFAOYSA-N
MW525.42 g/mol
LogP5.17
Rot. Bonds7

About 6-(4-hydroxy-3-methoxyphenyl)-2-phenacylsulfanyl-3-phenylpyrimidin-4-one;hydrobromide

6-(4-hydroxy-3-methoxyphenyl)-2-phenacylsulfanyl-3-phenylpyrimidin-4-one;hydrobromide (PubChem CID 90486508) has the molecular formula C25H21BrN2O4S and a molecular weight of 525.42 g/mol. Its IUPAC name is 6-(4-hydroxy-3-methoxyphenyl)-2-phenacylsulfanyl-3-phenylpyrimidin-4-one;hydrobromide.

Molecular Properties

Compound Name6-(4-hydroxy-3-methoxyphenyl)-2-phenacylsulfanyl-3-phenylpyrimidin-4-one;hydrobromide
PubChem CID90486508
Molecular FormulaC25H21BrN2O4S
Molecular Weight525.42 g/mol
Exact Mass524.04
IUPAC Name6-(4-hydroxy-3-methoxyphenyl)-2-phenacylsulfanyl-3-phenylpyrimidin-4-one;hydrobromide
SMILESBr.COc1cc(-c2cc(=O)n(-c3ccccc3)c(SCC(=O)c3ccccc3)n2)ccc1O
InChIInChI=1S/C25H20N2O4S.BrH/c1-31-23-14-18(12-13-21(23)28)20-15-24(30)27(19-10-6-3-7-11-19)25(26-20)32-16-22(29)17-8-4-2-5-9-17;/h2-15,28H,16H2,1H3;1H
InChIKeySMDUTVVXZUAXLF-UHFFFAOYSA-N
XLogP5.17
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.42
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-hydroxy-2-phenacylsulfanyl-3-phenylpyrimidin-4-one
CID 135402231
3-(4-ethoxyphenyl)-6-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylpyrimidin-4-one
CID 35754459
6-(4-hydroxy-3-methoxyphenyl)-3-phenyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 44724986
2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 15879978
3-(4-chloro-2,5-dimethoxyphenyl)-2-phenacylsulfanylquinazolin-4-one
CID 2725505
2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
CID 40578944
6-ethyl-2-phenacylsulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 1049646
3-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16538578
1-(4-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1301447
1-(4-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1345738
1-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 991286
3-(4-methoxyphenyl)-2-phenacylsulfanylthieno[3,2-d]pyrimidin-4-one
CID 5201796

Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxy-3-methoxyphenyl)-2-phenacylsulfanyl-3-phenylpyrimidin-4-one;hydrobromide?
The IUPAC name of 6-(4-hydroxy-3-methoxyphenyl)-2-phenacylsulfanyl-3-phenylpyrimidin-4-one;hydrobromide (CID 90486508) is 6-(4-hydroxy-3-methoxyphenyl)-2-phenacylsulfanyl-3-phenylpyrimidin-4-one;hydrobromide.
What is the SMILES notation for 6-(4-hydroxy-3-methoxyphenyl)-2-phenacylsulfanyl-3-phenylpyrimidin-4-one;hydrobromide?
The canonical SMILES for 6-(4-hydroxy-3-methoxyphenyl)-2-phenacylsulfanyl-3-phenylpyrimidin-4-one;hydrobromide is Br.COc1cc(-c2cc(=O)n(-c3ccccc3)c(SCC(=O)c3ccccc3)n2)ccc1O.
What is the InChIKey of 6-(4-hydroxy-3-methoxyphenyl)-2-phenacylsulfanyl-3-phenylpyrimidin-4-one;hydrobromide?
The InChIKey is SMDUTVVXZUAXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4S.BrH/c1-31-23-14-18(12-13-21(23)28)20-15-24(30)27(19-10-6-3-7-11-19)25(26-20)32-16-22(29)17-8-4-2-5-9-17;/h2-15,28H,16H2,1H3;1H.
What are the key properties of 6-(4-hydroxy-3-methoxyphenyl)-2-phenacylsulfanyl-3-phenylpyrimidin-4-one;hydrobromide?
6-(4-hydroxy-3-methoxyphenyl)-2-phenacylsulfanyl-3-phenylpyrimidin-4-one;hydrobromide has a molecular weight of 525.42 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxy-3-methoxyphenyl)-2-phenacylsulfanyl-3-phenylpyrimidin-4-one;hydrobromide is sourced from PubChem (CID 90486508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).