5-(benzenesulfonyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine

C17H20N4O4S — CID 50840637

IUPAC5-(benzenesulfonyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine
SMILESNc1nc(N2CCC3(CC2)OCCO3)ncc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H20N4O4S/c18-15-14(26(22,23)13-4-2-1-3-5-13)12-19-16(20-15)21-8-6-17(7-9-21)24-10-11-25-17/h1-5,12H,6-11H2,(H2,18,19,20)
InChIKeyAIIZZDBOXYBNLU-UHFFFAOYSA-N
MW376.44 g/mol
LogP1.23
Rot. Bonds3

About 5-(benzenesulfonyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine

5-(benzenesulfonyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine (PubChem CID 50840637) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(benzenesulfonyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine
PubChem CID50840637
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name5-(benzenesulfonyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine
SMILESNc1nc(N2CCC3(CC2)OCCO3)ncc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H20N4O4S/c18-15-14(26(22,23)13-4-2-1-3-5-13)12-19-16(20-15)21-8-6-17(7-9-21)24-10-11-25-17/h1-5,12H,6-11H2,(H2,18,19,20)
InChIKeyAIIZZDBOXYBNLU-UHFFFAOYSA-N
XLogP1.23
TPSA107.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine?
The IUPAC name of 5-(benzenesulfonyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine (CID 50840637) is 5-(benzenesulfonyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-(benzenesulfonyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine?
The canonical SMILES for 5-(benzenesulfonyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine is Nc1nc(N2CCC3(CC2)OCCO3)ncc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine?
The InChIKey is AIIZZDBOXYBNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c18-15-14(26(22,23)13-4-2-1-3-5-13)12-19-16(20-15)21-8-6-17(7-9-21)24-10-11-25-17/h1-5,12H,6-11H2,(H2,18,19,20).
What are the key properties of 5-(benzenesulfonyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine?
5-(benzenesulfonyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine has a molecular weight of 376.44 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-amine is sourced from PubChem (CID 50840637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).