6-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C18H25N3O3S — CID 119137382

IUPAC6-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCSc1nc(C)c(CCC(=O)N2CCC3(CC2)CC3C(=O)O)c(C)n1
InChIInChI=1S/C18H25N3O3S/c1-11-13(12(2)20-17(19-11)25-3)4-5-15(22)21-8-6-18(7-9-21)10-14(18)16(23)24/h14H,4-10H2,1-3H3,(H,23,24)
InChIKeyZOKTYRGGTPUIQG-UHFFFAOYSA-N
MW363.48 g/mol
LogP2.46
Rot. Bonds5

About 6-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119137382) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is 6-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119137382
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name6-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCSc1nc(C)c(CCC(=O)N2CCC3(CC2)CC3C(=O)O)c(C)n1
InChIInChI=1S/C18H25N3O3S/c1-11-13(12(2)20-17(19-11)25-3)4-5-15(22)21-8-6-18(7-9-21)10-14(18)16(23)24/h14H,4-10H2,1-3H3,(H,23,24)
InChIKeyZOKTYRGGTPUIQG-UHFFFAOYSA-N
XLogP2.46
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119137382) is 6-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is CSc1nc(C)c(CCC(=O)N2CCC3(CC2)CC3C(=O)O)c(C)n1.
What is the InChIKey of 6-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is ZOKTYRGGTPUIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-11-13(12(2)20-17(19-11)25-3)4-5-15(22)21-8-6-18(7-9-21)10-14(18)16(23)24/h14H,4-10H2,1-3H3,(H,23,24).
What are the key properties of 6-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 363.48 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119137382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).