1-(6-methyl-4-morpholin-4-yl-1-phenyl-2-sulfanylidenepyrimidin-5-yl)ethanone

C17H19N3O2S — CID 2833639

IUPAC1-(6-methyl-4-morpholin-4-yl-1-phenyl-2-sulfanylidenepyrimidin-5-yl)ethanone
SMILESCC(=O)c1c(N2CCOCC2)nc(=S)n(-c2ccccc2)c1C
InChIInChI=1S/C17H19N3O2S/c1-12-15(13(2)21)16(19-8-10-22-11-9-19)18-17(23)20(12)14-6-4-3-5-7-14/h3-7H,8-11H2,1-2H3
InChIKeyVPCBXLDOGINCET-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.95
Rot. Bonds3

About 1-(6-methyl-4-morpholin-4-yl-1-phenyl-2-sulfanylidenepyrimidin-5-yl)ethanone

1-(6-methyl-4-morpholin-4-yl-1-phenyl-2-sulfanylidenepyrimidin-5-yl)ethanone (PubChem CID 2833639) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 1-(6-methyl-4-morpholin-4-yl-1-phenyl-2-sulfanylidenepyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name1-(6-methyl-4-morpholin-4-yl-1-phenyl-2-sulfanylidenepyrimidin-5-yl)ethanone
PubChem CID2833639
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name1-(6-methyl-4-morpholin-4-yl-1-phenyl-2-sulfanylidenepyrimidin-5-yl)ethanone
SMILESCC(=O)c1c(N2CCOCC2)nc(=S)n(-c2ccccc2)c1C
InChIInChI=1S/C17H19N3O2S/c1-12-15(13(2)21)16(19-8-10-22-11-9-19)18-17(23)20(12)14-6-4-3-5-7-14/h3-7H,8-11H2,1-2H3
InChIKeyVPCBXLDOGINCET-UHFFFAOYSA-N
XLogP2.95
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-(6-methyl-4-morpholin-4-yl-1-phenyl-2-sulfanylidenepyrimidin-5-yl)ethanone?
The IUPAC name of 1-(6-methyl-4-morpholin-4-yl-1-phenyl-2-sulfanylidenepyrimidin-5-yl)ethanone (CID 2833639) is 1-(6-methyl-4-morpholin-4-yl-1-phenyl-2-sulfanylidenepyrimidin-5-yl)ethanone.
What is the SMILES notation for 1-(6-methyl-4-morpholin-4-yl-1-phenyl-2-sulfanylidenepyrimidin-5-yl)ethanone?
The canonical SMILES for 1-(6-methyl-4-morpholin-4-yl-1-phenyl-2-sulfanylidenepyrimidin-5-yl)ethanone is CC(=O)c1c(N2CCOCC2)nc(=S)n(-c2ccccc2)c1C.
What is the InChIKey of 1-(6-methyl-4-morpholin-4-yl-1-phenyl-2-sulfanylidenepyrimidin-5-yl)ethanone?
The InChIKey is VPCBXLDOGINCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-12-15(13(2)21)16(19-8-10-22-11-9-19)18-17(23)20(12)14-6-4-3-5-7-14/h3-7H,8-11H2,1-2H3.
What are the key properties of 1-(6-methyl-4-morpholin-4-yl-1-phenyl-2-sulfanylidenepyrimidin-5-yl)ethanone?
1-(6-methyl-4-morpholin-4-yl-1-phenyl-2-sulfanylidenepyrimidin-5-yl)ethanone has a molecular weight of 329.43 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-4-morpholin-4-yl-1-phenyl-2-sulfanylidenepyrimidin-5-yl)ethanone is sourced from PubChem (CID 2833639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).