7-ethylsulfonyl-2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[3.4]octane

C13H20N4O3S — CID 97472700

IUPAC7-ethylsulfonyl-2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[3.4]octane
SMILESCCS(=O)(=O)N1CCC2(CN(c3cc(OC)ncn3)C2)C1
InChIInChI=1S/C13H20N4O3S/c1-3-21(18,19)17-5-4-13(9-17)7-16(8-13)11-6-12(20-2)15-10-14-11/h6,10H,3-5,7-9H2,1-2H3
InChIKeyUCNLLJYYIWUZIH-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.35
Rot. Bonds4

About 7-ethylsulfonyl-2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[3.4]octane

7-ethylsulfonyl-2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[3.4]octane (PubChem CID 97472700) has the molecular formula C13H20N4O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is 7-ethylsulfonyl-2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[3.4]octane.

Molecular Properties

Compound Name7-ethylsulfonyl-2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[3.4]octane
PubChem CID97472700
Molecular FormulaC13H20N4O3S
Molecular Weight312.39 g/mol
Exact Mass312.13
IUPAC Name7-ethylsulfonyl-2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[3.4]octane
SMILESCCS(=O)(=O)N1CCC2(CN(c3cc(OC)ncn3)C2)C1
InChIInChI=1S/C13H20N4O3S/c1-3-21(18,19)17-5-4-13(9-17)7-16(8-13)11-6-12(20-2)15-10-14-11/h6,10H,3-5,7-9H2,1-2H3
InChIKeyUCNLLJYYIWUZIH-UHFFFAOYSA-N
XLogP0.35
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-ethylsulfonyl-2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[3.4]octane?
The IUPAC name of 7-ethylsulfonyl-2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[3.4]octane (CID 97472700) is 7-ethylsulfonyl-2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[3.4]octane.
What is the SMILES notation for 7-ethylsulfonyl-2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[3.4]octane?
The canonical SMILES for 7-ethylsulfonyl-2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[3.4]octane is CCS(=O)(=O)N1CCC2(CN(c3cc(OC)ncn3)C2)C1.
What is the InChIKey of 7-ethylsulfonyl-2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[3.4]octane?
The InChIKey is UCNLLJYYIWUZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-3-21(18,19)17-5-4-13(9-17)7-16(8-13)11-6-12(20-2)15-10-14-11/h6,10H,3-5,7-9H2,1-2H3.
What are the key properties of 7-ethylsulfonyl-2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[3.4]octane?
7-ethylsulfonyl-2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[3.4]octane has a molecular weight of 312.39 g/mol, XLogP of 0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylsulfonyl-2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[3.4]octane is sourced from PubChem (CID 97472700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).