1-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-methylsulfanylethanone

C16H24N4O2S — CID 91921954

IUPAC1-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCC2(CC1)CN(c1ncccn1)CC2CO
InChIInChI=1S/C16H24N4O2S/c1-23-11-14(22)19-7-3-16(4-8-19)12-20(9-13(16)10-21)15-17-5-2-6-18-15/h2,5-6,13,21H,3-4,7-12H2,1H3
InChIKeyZUMJWMUNZSLGDT-UHFFFAOYSA-N
MW336.46 g/mol
LogP0.88
Rot. Bonds4

About 1-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-methylsulfanylethanone

1-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-methylsulfanylethanone (PubChem CID 91921954) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-methylsulfanylethanone
PubChem CID91921954
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC Name1-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCC2(CC1)CN(c1ncccn1)CC2CO
InChIInChI=1S/C16H24N4O2S/c1-23-11-14(22)19-7-3-16(4-8-19)12-20(9-13(16)10-21)15-17-5-2-6-18-15/h2,5-6,13,21H,3-4,7-12H2,1H3
InChIKeyZUMJWMUNZSLGDT-UHFFFAOYSA-N
XLogP0.88
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-methylsulfanylethanone 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 1-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-methylsulfanylethanone (CID 91921954) is 1-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-methylsulfanylethanone is CSCC(=O)N1CCC2(CC1)CN(c1ncccn1)CC2CO.
What is the InChIKey of 1-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-methylsulfanylethanone?
The InChIKey is ZUMJWMUNZSLGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2S/c1-23-11-14(22)19-7-3-16(4-8-19)12-20(9-13(16)10-21)15-17-5-2-6-18-15/h2,5-6,13,21H,3-4,7-12H2,1H3.
What are the key properties of 1-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-methylsulfanylethanone?
1-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-methylsulfanylethanone has a molecular weight of 336.46 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 91921954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).