8-ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane

C16H26N4O3S — CID 118743454

IUPAC8-ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane
SMILESCCS(=O)(=O)N1CCC2(CC1)CC(COC)N(c1ncccn1)C2
InChIInChI=1S/C16H26N4O3S/c1-3-24(21,22)19-9-5-16(6-10-19)11-14(12-23-2)20(13-16)15-17-7-4-8-18-15/h4,7-8,14H,3,5-6,9-13H2,1-2H3
InChIKeyJUWUBTJPWAYBBP-UHFFFAOYSA-N
MW354.48 g/mol
LogP1.13
Rot. Bonds5

About 8-ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane

8-ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane (PubChem CID 118743454) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is 8-ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name8-ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane
PubChem CID118743454
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC Name8-ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane
SMILESCCS(=O)(=O)N1CCC2(CC1)CC(COC)N(c1ncccn1)C2
InChIInChI=1S/C16H26N4O3S/c1-3-24(21,22)19-9-5-16(6-10-19)11-14(12-23-2)20(13-16)15-17-7-4-8-18-15/h4,7-8,14H,3,5-6,9-13H2,1-2H3
InChIKeyJUWUBTJPWAYBBP-UHFFFAOYSA-N
XLogP1.13
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane?
The IUPAC name of 8-ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane (CID 118743454) is 8-ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane.
What is the SMILES notation for 8-ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane?
The canonical SMILES for 8-ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane is CCS(=O)(=O)N1CCC2(CC1)CC(COC)N(c1ncccn1)C2.
What is the InChIKey of 8-ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane?
The InChIKey is JUWUBTJPWAYBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-3-24(21,22)19-9-5-16(6-10-19)11-14(12-23-2)20(13-16)15-17-7-4-8-18-15/h4,7-8,14H,3,5-6,9-13H2,1-2H3.
What are the key properties of 8-ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane?
8-ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane has a molecular weight of 354.48 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethylsulfonyl-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane is sourced from PubChem (CID 118743454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).