5-acetyl-6-(4-methylpiperazin-1-yl)-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one

C23H24N4O2S — CID 44574434

IUPAC5-acetyl-6-(4-methylpiperazin-1-yl)-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one
SMILESCC(=O)c1c(N2CCN(C)CC2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O
InChIInChI=1S/C23H24N4O2S/c1-17(28)20-21(25-15-13-24(2)14-16-25)26(18-9-5-3-6-10-18)23(30)27(22(20)29)19-11-7-4-8-12-19/h3-12H,13-16H2,1-2H3
InChIKeyFHLNKUBDHGPNHZ-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.31
Rot. Bonds4

About 5-acetyl-6-(4-methylpiperazin-1-yl)-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one

5-acetyl-6-(4-methylpiperazin-1-yl)-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 44574434) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 5-acetyl-6-(4-methylpiperazin-1-yl)-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-acetyl-6-(4-methylpiperazin-1-yl)-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one
PubChem CID44574434
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name5-acetyl-6-(4-methylpiperazin-1-yl)-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one
SMILESCC(=O)c1c(N2CCN(C)CC2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O
InChIInChI=1S/C23H24N4O2S/c1-17(28)20-21(25-15-13-24(2)14-16-25)26(18-9-5-3-6-10-18)23(30)27(22(20)29)19-11-7-4-8-12-19/h3-12H,13-16H2,1-2H3
InChIKeyFHLNKUBDHGPNHZ-UHFFFAOYSA-N
XLogP3.31
TPSA50.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-(4-methylpiperazin-1-yl)-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-acetyl-6-(4-methylpiperazin-1-yl)-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one (CID 44574434) is 5-acetyl-6-(4-methylpiperazin-1-yl)-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-acetyl-6-(4-methylpiperazin-1-yl)-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-acetyl-6-(4-methylpiperazin-1-yl)-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one is CC(=O)c1c(N2CCN(C)CC2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O.
What is the InChIKey of 5-acetyl-6-(4-methylpiperazin-1-yl)-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is FHLNKUBDHGPNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-17(28)20-21(25-15-13-24(2)14-16-25)26(18-9-5-3-6-10-18)23(30)27(22(20)29)19-11-7-4-8-12-19/h3-12H,13-16H2,1-2H3.
What are the key properties of 5-acetyl-6-(4-methylpiperazin-1-yl)-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one?
5-acetyl-6-(4-methylpiperazin-1-yl)-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 420.54 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-(4-methylpiperazin-1-yl)-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 44574434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).