8-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

C16H21N3O4S — CID 118772035

IUPAC8-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
SMILESCc1cc(C)nc(SC(C)C(=O)N2CCC3(CC2)COC(=O)O3)n1
InChIInChI=1S/C16H21N3O4S/c1-10-8-11(2)18-14(17-10)24-12(3)13(20)19-6-4-16(5-7-19)9-22-15(21)23-16/h8,12H,4-7,9H2,1-3H3
InChIKeyXKJZHGDDBJUEDB-UHFFFAOYSA-N
MW351.43 g/mol
LogP2.10
Rot. Bonds3

About 8-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

8-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one (PubChem CID 118772035) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 8-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
PubChem CID118772035
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name8-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
SMILESCc1cc(C)nc(SC(C)C(=O)N2CCC3(CC2)COC(=O)O3)n1
InChIInChI=1S/C16H21N3O4S/c1-10-8-11(2)18-14(17-10)24-12(3)13(20)19-6-4-16(5-7-19)9-22-15(21)23-16/h8,12H,4-7,9H2,1-3H3
InChIKeyXKJZHGDDBJUEDB-UHFFFAOYSA-N
XLogP2.10
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-[(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
CID 126432825
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 118791937
8-(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one
CID 72903863
8-(2-pyrazol-1-ylbutanoyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one
CID 72848540
3-ethyl-8-[(2S)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 136738174
8-[(2R)-2-(2-propylbenzimidazol-1-yl)butanoyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
CID 126427996
N-[(1R)-2-methyl-1-(1-methylimidazol-2-yl)propyl]-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 125435398
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 4783745
2-oxo-N-[(2R)-1-pyrazin-2-ylpropan-2-yl]-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 126431464
(2R)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-3-methyl-1-pyrrolidin-1-ylbutan-1-one
CID 95940201
8-[6-amino-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-yl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
CID 137336988
(2R)-1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one
CID 125163629

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one?
The IUPAC name of 8-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one (CID 118772035) is 8-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one is Cc1cc(C)nc(SC(C)C(=O)N2CCC3(CC2)COC(=O)O3)n1.
What is the InChIKey of 8-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one?
The InChIKey is XKJZHGDDBJUEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-10-8-11(2)18-14(17-10)24-12(3)13(20)19-6-4-16(5-7-19)9-22-15(21)23-16/h8,12H,4-7,9H2,1-3H3.
What are the key properties of 8-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one?
8-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one has a molecular weight of 351.43 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 118772035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).