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

C14H22N4O4S — CID 97373125

IUPAC(6R)-4-ethylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESCCS(=O)(=O)N1CCO[C@@]2(COCCN(c3ncccn3)C2)C1
InChIInChI=1S/C14H22N4O4S/c1-2-23(19,20)18-7-9-22-14(11-18)10-17(6-8-21-12-14)13-15-4-3-5-16-13/h3-5H,2,6-12H2,1H3/t14-/m1/s1
InChIKeyAIQPGVWGBKSJOX-CQSZACIVSA-N
MW342.42 g/mol
LogP-0.27
Rot. Bonds3

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

(6R)-4-ethylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (PubChem CID 97373125) has the molecular formula C14H22N4O4S and a molecular weight of 342.42 g/mol. Its IUPAC name is (6R)-4-ethylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.

Molecular Properties

Compound Name(6R)-4-ethylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
PubChem CID97373125
Molecular FormulaC14H22N4O4S
Molecular Weight342.42 g/mol
Exact Mass342.14
IUPAC Name(6R)-4-ethylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESCCS(=O)(=O)N1CCO[C@@]2(COCCN(c3ncccn3)C2)C1
InChIInChI=1S/C14H22N4O4S/c1-2-23(19,20)18-7-9-22-14(11-18)10-17(6-8-21-12-14)13-15-4-3-5-16-13/h3-5H,2,6-12H2,1H3/t14-/m1/s1
InChIKeyAIQPGVWGBKSJOX-CQSZACIVSA-N
XLogP-0.27
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(6R)-4-methylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97495133
(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
4-(2-methylpropyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 134079088
(6R)-8-methylsulfonyl-4-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97373142
4-pyridin-3-yl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 134072944
8-methylsulfonyl-4-pyrazin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 134072951
pyridin-4-yl-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone
CID 134070473
(6S)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97398278
(3-methyl-1,2-oxazol-4-yl)-[(6S)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone
CID 97398265
8-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 131650651
4-(cyclopropylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 131652382

Frequently Asked Questions

What is the IUPAC name of (6R)-4-ethylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The IUPAC name of (6R)-4-ethylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (CID 97373125) is (6R)-4-ethylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.
What is the SMILES notation for (6R)-4-ethylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The canonical SMILES for (6R)-4-ethylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is CCS(=O)(=O)N1CCO[C@@]2(COCCN(c3ncccn3)C2)C1.
What is the InChIKey of (6R)-4-ethylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The InChIKey is AIQPGVWGBKSJOX-CQSZACIVSA-N. The full InChI is InChI=1S/C14H22N4O4S/c1-2-23(19,20)18-7-9-22-14(11-18)10-17(6-8-21-12-14)13-15-4-3-5-16-13/h3-5H,2,6-12H2,1H3/t14-/m1/s1.
What are the key properties of (6R)-4-ethylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
(6R)-4-ethylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane has a molecular weight of 342.42 g/mol, XLogP of -0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-ethylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is sourced from PubChem (CID 97373125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).