(2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-thiomorpholin-4-ylbutan-1-one

C15H24N4OS2 — CID 96556968

IUPAC(2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-thiomorpholin-4-ylbutan-1-one
SMILESCSCC[C@H](Nc1nc(C)cc(C)n1)C(=O)N1CCSCC1
InChIInChI=1S/C15H24N4OS2/c1-11-10-12(2)17-15(16-11)18-13(4-7-21-3)14(20)19-5-8-22-9-6-19/h10,13H,4-9H2,1-3H3,(H,16,17,18)/t13-/m0/s1
InChIKeyNUPAWIZYXQGYQI-ZDUSSCGKSA-N
MW340.52 g/mol
LogP2.20
Rot. Bonds6

About (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-thiomorpholin-4-ylbutan-1-one

(2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-thiomorpholin-4-ylbutan-1-one (PubChem CID 96556968) has the molecular formula C15H24N4OS2 and a molecular weight of 340.52 g/mol. Its IUPAC name is (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-thiomorpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-thiomorpholin-4-ylbutan-1-one
PubChem CID96556968
Molecular FormulaC15H24N4OS2
Molecular Weight340.52 g/mol
Exact Mass340.14
IUPAC Name(2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-thiomorpholin-4-ylbutan-1-one
SMILESCSCC[C@H](Nc1nc(C)cc(C)n1)C(=O)N1CCSCC1
InChIInChI=1S/C15H24N4OS2/c1-11-10-12(2)17-15(16-11)18-13(4-7-21-3)14(20)19-5-8-22-9-6-19/h10,13H,4-9H2,1-3H3,(H,16,17,18)/t13-/m0/s1
InChIKeyNUPAWIZYXQGYQI-ZDUSSCGKSA-N
XLogP2.20
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.52
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-thiomorpholin-4-ylbutan-1-one with MolForge

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Related Compounds

2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
CID 71705348
(2R)-1-(4-benzylpiperidin-1-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutan-1-one
CID 97265009
N-cyclopentyl-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide
CID 71703934
(1S,9R)-11-[2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 91638703
(2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-methylsulfanylbutanamide
CID 96557867
2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide
CID 71708207
(2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-4-methylsulfanylbutanamide
CID 97266195
(2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-yl)butanamide
CID 99807122
(2R)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide
CID 97263701
(2S)-N-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide
CID 97264368
N-[(3-chlorophenyl)methyl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide
CID 91640187
(2S)-4-methylsulfanyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid
CID 61423138

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-thiomorpholin-4-ylbutan-1-one?
The IUPAC name of (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-thiomorpholin-4-ylbutan-1-one (CID 96556968) is (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-thiomorpholin-4-ylbutan-1-one.
What is the SMILES notation for (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-thiomorpholin-4-ylbutan-1-one?
The canonical SMILES for (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-thiomorpholin-4-ylbutan-1-one is CSCC[C@H](Nc1nc(C)cc(C)n1)C(=O)N1CCSCC1.
What is the InChIKey of (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-thiomorpholin-4-ylbutan-1-one?
The InChIKey is NUPAWIZYXQGYQI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H24N4OS2/c1-11-10-12(2)17-15(16-11)18-13(4-7-21-3)14(20)19-5-8-22-9-6-19/h10,13H,4-9H2,1-3H3,(H,16,17,18)/t13-/m0/s1.
What are the key properties of (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-thiomorpholin-4-ylbutan-1-one?
(2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-thiomorpholin-4-ylbutan-1-one has a molecular weight of 340.52 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-thiomorpholin-4-ylbutan-1-one is sourced from PubChem (CID 96556968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).