(6R)-4-methylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane

C13H20N4O4S — CID 97495133

IUPAC(6R)-4-methylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESCS(=O)(=O)N1CCO[C@@]2(COCCN(c3ncccn3)C2)C1
InChIInChI=1S/C13H20N4O4S/c1-22(18,19)17-6-8-21-13(10-17)9-16(5-7-20-11-13)12-14-3-2-4-15-12/h2-4H,5-11H2,1H3/t13-/m1/s1
InChIKeyYHDMWNYJXITGBQ-CYBMUJFWSA-N
MW328.39 g/mol
LogP-0.66
Rot. Bonds2

About (6R)-4-methylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane

(6R)-4-methylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (PubChem CID 97495133) has the molecular formula C13H20N4O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is (6R)-4-methylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.

Molecular Properties

Compound Name(6R)-4-methylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
PubChem CID97495133
Molecular FormulaC13H20N4O4S
Molecular Weight328.39 g/mol
Exact Mass328.12
IUPAC Name(6R)-4-methylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESCS(=O)(=O)N1CCO[C@@]2(COCCN(c3ncccn3)C2)C1
InChIInChI=1S/C13H20N4O4S/c1-22(18,19)17-6-8-21-13(10-17)9-16(5-7-20-11-13)12-14-3-2-4-15-12/h2-4H,5-11H2,1H3/t13-/m1/s1
InChIKeyYHDMWNYJXITGBQ-CYBMUJFWSA-N
XLogP-0.66
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(6R)-4-ethylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97373125
(6S)-8-cyclopropylsulfonyl-4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97398458
8-cyclopropylsulfonyl-4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 118739220
8-methylsulfonyl-4-pyrazin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 134072951
(6R)-8-methylsulfonyl-4-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97373142
4-(6-methoxypyrimidin-4-yl)-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 131651483
4-(2-methylpropyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 134079088
(6S)-8-methylsulfonyl-4-(thiophen-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97373129
[(6S)-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-2-ylmethanone
CID 97373153
8-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 131650651
4-pyridin-3-yl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 134072944
pyridin-4-yl-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone
CID 134070473

Frequently Asked Questions

What is the IUPAC name of (6R)-4-methylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The IUPAC name of (6R)-4-methylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (CID 97495133) is (6R)-4-methylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.
What is the SMILES notation for (6R)-4-methylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The canonical SMILES for (6R)-4-methylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is CS(=O)(=O)N1CCO[C@@]2(COCCN(c3ncccn3)C2)C1.
What is the InChIKey of (6R)-4-methylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The InChIKey is YHDMWNYJXITGBQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H20N4O4S/c1-22(18,19)17-6-8-21-13(10-17)9-16(5-7-20-11-13)12-14-3-2-4-15-12/h2-4H,5-11H2,1H3/t13-/m1/s1.
What are the key properties of (6R)-4-methylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
(6R)-4-methylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane has a molecular weight of 328.39 g/mol, XLogP of -0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-methylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is sourced from PubChem (CID 97495133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).