3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)propan-1-one

C16H23N3O3S — CID 99773865

IUPAC3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)propan-1-one
SMILESCSc1nc(C)c(CCC(=O)N2CCC3(C2)OCCO3)c(C)n1
InChIInChI=1S/C16H23N3O3S/c1-11-13(12(2)18-15(17-11)23-3)4-5-14(20)19-7-6-16(10-19)21-8-9-22-16/h4-10H2,1-3H3
InChIKeyUWDTZLNXAKEPOJ-UHFFFAOYSA-N
MW337.45 g/mol
LogP1.72
Rot. Bonds4

About 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)propan-1-one

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)propan-1-one (PubChem CID 99773865) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)propan-1-one.

Molecular Properties

Compound Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)propan-1-one
PubChem CID99773865
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)propan-1-one
SMILESCSc1nc(C)c(CCC(=O)N2CCC3(C2)OCCO3)c(C)n1
InChIInChI=1S/C16H23N3O3S/c1-11-13(12(2)18-15(17-11)23-3)4-5-14(20)19-7-6-16(10-19)21-8-9-22-16/h4-10H2,1-3H3
InChIKeyUWDTZLNXAKEPOJ-UHFFFAOYSA-N
XLogP1.72
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)propan-1-one?
The IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)propan-1-one (CID 99773865) is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)propan-1-one.
What is the SMILES notation for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)propan-1-one?
The canonical SMILES for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)propan-1-one is CSc1nc(C)c(CCC(=O)N2CCC3(C2)OCCO3)c(C)n1.
What is the InChIKey of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)propan-1-one?
The InChIKey is UWDTZLNXAKEPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-11-13(12(2)18-15(17-11)23-3)4-5-14(20)19-7-6-16(10-19)21-8-9-22-16/h4-10H2,1-3H3.
What are the key properties of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)propan-1-one?
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)propan-1-one has a molecular weight of 337.45 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-(1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)propan-1-one is sourced from PubChem (CID 99773865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).