(5S)-7-methylsulfonyl-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane

C13H20N4O2S — CID 3235014

IUPAC(5S)-7-methylsulfonyl-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane
SMILESCS(=O)(=O)N1CCC[C@@]2(CCN(c3ncccn3)C2)C1
InChIInChI=1S/C13H20N4O2S/c1-20(18,19)17-8-2-4-13(11-17)5-9-16(10-13)12-14-6-3-7-15-12/h3,6-7H,2,4-5,8-11H2,1H3/t13-/m0/s1
InChIKeyVMTLXCKKBVOZDT-ZDUSSCGKSA-N
MW296.40 g/mol
LogP0.73
Rot. Bonds2

About (5S)-7-methylsulfonyl-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane

(5S)-7-methylsulfonyl-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane (PubChem CID 3235014) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is (5S)-7-methylsulfonyl-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane.

Molecular Properties

Compound Name(5S)-7-methylsulfonyl-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane
PubChem CID3235014
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name(5S)-7-methylsulfonyl-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane
SMILESCS(=O)(=O)N1CCC[C@@]2(CCN(c3ncccn3)C2)C1
InChIInChI=1S/C13H20N4O2S/c1-20(18,19)17-8-2-4-13(11-17)5-9-16(10-13)12-14-6-3-7-15-12/h3,6-7H,2,4-5,8-11H2,1H3/t13-/m0/s1
InChIKeyVMTLXCKKBVOZDT-ZDUSSCGKSA-N
XLogP0.73
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-methylsulfonyl-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane?
The IUPAC name of (5S)-7-methylsulfonyl-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane (CID 3235014) is (5S)-7-methylsulfonyl-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane.
What is the SMILES notation for (5S)-7-methylsulfonyl-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane?
The canonical SMILES for (5S)-7-methylsulfonyl-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane is CS(=O)(=O)N1CCC[C@@]2(CCN(c3ncccn3)C2)C1.
What is the InChIKey of (5S)-7-methylsulfonyl-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane?
The InChIKey is VMTLXCKKBVOZDT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-20(18,19)17-8-2-4-13(11-17)5-9-16(10-13)12-14-6-3-7-15-12/h3,6-7H,2,4-5,8-11H2,1H3/t13-/m0/s1.
What are the key properties of (5S)-7-methylsulfonyl-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane?
(5S)-7-methylsulfonyl-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane has a molecular weight of 296.40 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-methylsulfonyl-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane is sourced from PubChem (CID 3235014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).