5-acetyl-6-[2-(dimethylamino)ethylamino]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one

C22H24N4O2S — CID 44575031

IUPAC5-acetyl-6-[2-(dimethylamino)ethylamino]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one
SMILESCC(=O)c1c(NCCN(C)C)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H24N4O2S/c1-16(27)19-20(23-14-15-24(2)3)25(17-10-6-4-7-11-17)22(29)26(21(19)28)18-12-8-5-9-13-18/h4-13,23H,14-15H2,1-3H3
InChIKeyKFNBADFRNNZGNZ-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.53
Rot. Bonds7

About 5-acetyl-6-[2-(dimethylamino)ethylamino]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one

5-acetyl-6-[2-(dimethylamino)ethylamino]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 44575031) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 5-acetyl-6-[2-(dimethylamino)ethylamino]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-acetyl-6-[2-(dimethylamino)ethylamino]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one
PubChem CID44575031
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name5-acetyl-6-[2-(dimethylamino)ethylamino]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one
SMILESCC(=O)c1c(NCCN(C)C)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O
InChIInChI=1S/C22H24N4O2S/c1-16(27)19-20(23-14-15-24(2)3)25(17-10-6-4-7-11-17)22(29)26(21(19)28)18-12-8-5-9-13-18/h4-13,23H,14-15H2,1-3H3
InChIKeyKFNBADFRNNZGNZ-UHFFFAOYSA-N
XLogP3.53
TPSA59.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.53
H-Bond Donors ≤ 51
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-[2-(dimethylamino)ethylamino]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-acetyl-6-[2-(dimethylamino)ethylamino]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one (CID 44575031) is 5-acetyl-6-[2-(dimethylamino)ethylamino]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-acetyl-6-[2-(dimethylamino)ethylamino]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-acetyl-6-[2-(dimethylamino)ethylamino]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one is CC(=O)c1c(NCCN(C)C)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O.
What is the InChIKey of 5-acetyl-6-[2-(dimethylamino)ethylamino]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is KFNBADFRNNZGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-16(27)19-20(23-14-15-24(2)3)25(17-10-6-4-7-11-17)22(29)26(21(19)28)18-12-8-5-9-13-18/h4-13,23H,14-15H2,1-3H3.
What are the key properties of 5-acetyl-6-[2-(dimethylamino)ethylamino]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one?
5-acetyl-6-[2-(dimethylamino)ethylamino]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 408.53 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-[2-(dimethylamino)ethylamino]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 44575031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).