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

C19H23N3OS — CID 715577

IUPAC1-[1-(2,5-dimethylphenyl)-6-methyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(N2CCCC2)nc(=S)n(-c2cc(C)ccc2C)c1C
InChIInChI=1S/C19H23N3OS/c1-12-7-8-13(2)16(11-12)22-14(3)17(15(4)23)18(20-19(22)24)21-9-5-6-10-21/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyGBJRJEJKWFJWSA-UHFFFAOYSA-N
MW341.48 g/mol
LogP4.33
Rot. Bonds3

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

1-[1-(2,5-dimethylphenyl)-6-methyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl]ethanone (PubChem CID 715577) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-[1-(2,5-dimethylphenyl)-6-methyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2,5-dimethylphenyl)-6-methyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl]ethanone
PubChem CID715577
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name1-[1-(2,5-dimethylphenyl)-6-methyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(N2CCCC2)nc(=S)n(-c2cc(C)ccc2C)c1C
InChIInChI=1S/C19H23N3OS/c1-12-7-8-13(2)16(11-12)22-14(3)17(15(4)23)18(20-19(22)24)21-9-5-6-10-21/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyGBJRJEJKWFJWSA-UHFFFAOYSA-N
XLogP4.33
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(6-Methyl-1-phenyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone
CID 687391
1-[1-(2,5-Dimethylphenyl)-6-methyl-4-(4-morpholinyl)-2-thioxo-1,2-dihydro-5-pyrimidinyl]ethanone
CID 1263320
1-{6-Methyl-1-phenyl-4-[(2-phenylethyl)amino]-2-thioxo-1,2-dihydropyrimidin-5-yl}ethanone
CID 1358228
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-Benzylpiperazin-1-yl)-6-methyl-1-phenyl-2-thioxo-1,2-dihydropyrimidin-5-yl]ethanone
CID 5184323
1-[1-(2,5-Dimethylphenyl)-6-methyl-4-methylsulfanyl-2-sulfanylidenepyrimidin-5-yl]ethanone
CID 748058
1-[4-(Butylamino)-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone
CID 1826779
1-[6-Methyl-1-phenyl-4-(propylamino)-2-thioxo-1,2-dihydro-5-pyrimidinyl]ethanone
CID 2192094
1-(1-Benzyl-6-methyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl)ethanone
CID 839885
1-[4-(Benzylamino)-6-methyl-1-phenyl-2-thioxo-1,2-dihydropyrimidin-5-yl]ethanone
CID 873925
8-benzyl-4-methyl-3-phenyl-2-thioxo-2,8-dihydropyrido[2,3-d]pyrimidin-5(3H)-one
CID 171985892

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethylphenyl)-6-methyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The IUPAC name of 1-[1-(2,5-dimethylphenyl)-6-methyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl]ethanone (CID 715577) is 1-[1-(2,5-dimethylphenyl)-6-methyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[1-(2,5-dimethylphenyl)-6-methyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[1-(2,5-dimethylphenyl)-6-methyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl]ethanone is CC(=O)c1c(N2CCCC2)nc(=S)n(-c2cc(C)ccc2C)c1C.
What is the InChIKey of 1-[1-(2,5-dimethylphenyl)-6-methyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The InChIKey is GBJRJEJKWFJWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-12-7-8-13(2)16(11-12)22-14(3)17(15(4)23)18(20-19(22)24)21-9-5-6-10-21/h7-8,11H,5-6,9-10H2,1-4H3.
What are the key properties of 1-[1-(2,5-dimethylphenyl)-6-methyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl]ethanone?
1-[1-(2,5-dimethylphenyl)-6-methyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl]ethanone has a molecular weight of 341.48 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethylphenyl)-6-methyl-4-pyrrolidin-1-yl-2-sulfanylidenepyrimidin-5-yl]ethanone is sourced from PubChem (CID 715577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).