2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one

C16H27N5O3S2 — CID 71705348

IUPAC2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
SMILESCSCCC(Nc1nc(C)cc(C)n1)C(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C16H27N5O3S2/c1-12-11-13(2)18-16(17-12)19-14(5-10-25-3)15(22)20-6-8-21(9-7-20)26(4,23)24/h11,14H,5-10H2,1-4H3,(H,17,18,19)
InChIKeyIOABEUMBKBYDIY-UHFFFAOYSA-N
MW401.56 g/mol
LogP0.73
Rot. Bonds7

About 2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one

2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one (PubChem CID 71705348) has the molecular formula C16H27N5O3S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
PubChem CID71705348
Molecular FormulaC16H27N5O3S2
Molecular Weight401.56 g/mol
Exact Mass401.16
IUPAC Name2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
SMILESCSCCC(Nc1nc(C)cc(C)n1)C(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C16H27N5O3S2/c1-12-11-13(2)18-16(17-12)19-14(5-10-25-3)15(22)20-6-8-21(9-7-20)26(4,23)24/h11,14H,5-10H2,1-4H3,(H,17,18,19)
InChIKeyIOABEUMBKBYDIY-UHFFFAOYSA-N
XLogP0.73
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one with MolForge

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Related Compounds

(2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-thiomorpholin-4-ylbutan-1-one
CID 96556968
(2R)-1-(4-benzylpiperidin-1-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutan-1-one
CID 97265009
(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
N-cyclopentyl-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide
CID 71703934
(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]-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
(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)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9262570
[(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9262573
(2S)-N-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanylbutanamide
CID 97264368

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one?
The IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one (CID 71705348) is 2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one is CSCCC(Nc1nc(C)cc(C)n1)C(=O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one?
The InChIKey is IOABEUMBKBYDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O3S2/c1-12-11-13(2)18-16(17-12)19-14(5-10-25-3)15(22)20-6-8-21(9-7-20)26(4,23)24/h11,14H,5-10H2,1-4H3,(H,17,18,19).
What are the key properties of 2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one?
2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one has a molecular weight of 401.56 g/mol, XLogP of 0.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 71705348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).