1-[1-(2,5-dimethylphenyl)-6-methyl-4-morpholin-4-yl-2-sulfanylidenepyrimidin-5-yl]ethanone

C19H23N3O2S — CID 1263320

IUPAC1-[1-(2,5-dimethylphenyl)-6-methyl-4-morpholin-4-yl-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(N2CCOCC2)nc(=S)n(-c2cc(C)ccc2C)c1C
InChIInChI=1S/C19H23N3O2S/c1-12-5-6-13(2)16(11-12)22-14(3)17(15(4)23)18(20-19(22)25)21-7-9-24-10-8-21/h5-6,11H,7-10H2,1-4H3
InChIKeyBYWQLJTWFWUKFC-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.57
Rot. Bonds3

About 1-[1-(2,5-dimethylphenyl)-6-methyl-4-morpholin-4-yl-2-sulfanylidenepyrimidin-5-yl]ethanone

1-[1-(2,5-dimethylphenyl)-6-methyl-4-morpholin-4-yl-2-sulfanylidenepyrimidin-5-yl]ethanone (PubChem CID 1263320) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-[1-(2,5-dimethylphenyl)-6-methyl-4-morpholin-4-yl-2-sulfanylidenepyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2,5-dimethylphenyl)-6-methyl-4-morpholin-4-yl-2-sulfanylidenepyrimidin-5-yl]ethanone
PubChem CID1263320
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name1-[1-(2,5-dimethylphenyl)-6-methyl-4-morpholin-4-yl-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(N2CCOCC2)nc(=S)n(-c2cc(C)ccc2C)c1C
InChIInChI=1S/C19H23N3O2S/c1-12-5-6-13(2)16(11-12)22-14(3)17(15(4)23)18(20-19(22)25)21-7-9-24-10-8-21/h5-6,11H,7-10H2,1-4H3
InChIKeyBYWQLJTWFWUKFC-UHFFFAOYSA-N
XLogP3.57
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[1-(2,5-dimethylphenyl)-6-methyl-4-morpholin-4-yl-2-sulfanylidenepyrimidin-5-yl]ethanone with MolForge

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Related Compounds

5-Acetyl-6-methyl-4-morpholin-4-yl-1-phenylpyrimidin-2-one
CID 839888
1-(1-Benzyl-6-methyl-4-morpholin-4-yl-2-thioxo-1,2-dihydropyrimidin-5-yl)ethanone
CID 2883135
1-(6-Methyl-1-phenyl-4-piperidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone
CID 873512
1-[1-(2,5-Dimethylphenyl)-6-methyl-4-(4-methyl-1-piperazinyl)-2-thioxo-1,2-dihydro-5-pyrimidinyl]ethanone
CID 1315815
1-{4-[4-(2-Hydroxyethyl)-1-piperazinyl]-6-methyl-1-phenyl-2-thioxo-1,2-dihydro-5-pyrimidinyl}ethanone
CID 1491039
1-[4-(4-Benzylpiperazin-1-yl)-6-methyl-1-phenyl-2-thioxo-1,2-dihydropyrimidin-5-yl]ethanone
CID 5184323
1-[6-Methyl-4-(4-morpholinyl)-1-phenyl-2-thioxo-1,2-dihydro-5-pyrimidinyl]ethanone
CID 2833639
10-Methyl-2-morpholin-4-ylpyrimido[4,5-b]quinolin-4-one
CID 44424506
2,6-Dimethyl-3-(3-methyl-4-morpholin-4-ylphenyl)pyrimidin-4-one
CID 117970418
1-[1-(2,5-Dimethylphenyl)-6-methyl-4-(pyrrolidin-1-yl)-2-thioxo-1,2-dihydropyrimidin-5-yl]ethanone
CID 715577
1-[1-Benzyl-6-methyl-4-(4-phenylpiperazin-1-YL)-2-sulfanylidene-1,2-dihydropyrimidin-5-YL]ethan-1-one
CID 1341378
1-[1-(2,5-Dimethylphenyl)-6-methyl-4-(4-methylpiperazin-4-ium-1-yl)-2-sulfanylidenepyrimidin-5-yl]ethanone
CID 3440228

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethylphenyl)-6-methyl-4-morpholin-4-yl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The IUPAC name of 1-[1-(2,5-dimethylphenyl)-6-methyl-4-morpholin-4-yl-2-sulfanylidenepyrimidin-5-yl]ethanone (CID 1263320) is 1-[1-(2,5-dimethylphenyl)-6-methyl-4-morpholin-4-yl-2-sulfanylidenepyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[1-(2,5-dimethylphenyl)-6-methyl-4-morpholin-4-yl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[1-(2,5-dimethylphenyl)-6-methyl-4-morpholin-4-yl-2-sulfanylidenepyrimidin-5-yl]ethanone is CC(=O)c1c(N2CCOCC2)nc(=S)n(-c2cc(C)ccc2C)c1C.
What is the InChIKey of 1-[1-(2,5-dimethylphenyl)-6-methyl-4-morpholin-4-yl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The InChIKey is BYWQLJTWFWUKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-12-5-6-13(2)16(11-12)22-14(3)17(15(4)23)18(20-19(22)25)21-7-9-24-10-8-21/h5-6,11H,7-10H2,1-4H3.
What are the key properties of 1-[1-(2,5-dimethylphenyl)-6-methyl-4-morpholin-4-yl-2-sulfanylidenepyrimidin-5-yl]ethanone?
1-[1-(2,5-dimethylphenyl)-6-methyl-4-morpholin-4-yl-2-sulfanylidenepyrimidin-5-yl]ethanone has a molecular weight of 357.48 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethylphenyl)-6-methyl-4-morpholin-4-yl-2-sulfanylidenepyrimidin-5-yl]ethanone is sourced from PubChem (CID 1263320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).