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

C15H22N4O4S — CID 97398458

IUPAC(6S)-8-cyclopropylsulfonyl-4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESO=S(=O)(C1CC1)N1CCOC[C@]2(CN(c3ncccn3)CCO2)C1
InChIInChI=1S/C15H22N4O4S/c20-24(21,13-2-3-13)19-7-8-22-12-15(11-19)10-18(6-9-23-15)14-16-4-1-5-17-14/h1,4-5,13H,2-3,6-12H2/t15-/m0/s1
InChIKeyXWYKTDUGAWCXIF-HNNXBMFYSA-N
MW354.43 g/mol
LogP-0.12
Rot. Bonds3

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

(6S)-8-cyclopropylsulfonyl-4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (PubChem CID 97398458) has the molecular formula C15H22N4O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is (6S)-8-cyclopropylsulfonyl-4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.

Molecular Properties

Compound Name(6S)-8-cyclopropylsulfonyl-4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
PubChem CID97398458
Molecular FormulaC15H22N4O4S
Molecular Weight354.43 g/mol
Exact Mass354.14
IUPAC Name(6S)-8-cyclopropylsulfonyl-4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESO=S(=O)(C1CC1)N1CCOC[C@]2(CN(c3ncccn3)CCO2)C1
InChIInChI=1S/C15H22N4O4S/c20-24(21,13-2-3-13)19-7-8-22-12-15(11-19)10-18(6-9-23-15)14-16-4-1-5-17-14/h1,4-5,13H,2-3,6-12H2/t15-/m0/s1
InChIKeyXWYKTDUGAWCXIF-HNNXBMFYSA-N
XLogP-0.12
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-cyclopropylsulfonyl-4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 118739220
(6R)-4-methylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97495133
(6R)-4-ethylsulfonyl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97373125
8-cyclopropylsulfonyl-4-(furan-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 134070478
4-(2-methylpropyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 134079088
4-cyclopropylsulfonyl-8-(2-methoxyethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 155872453
4-pyridin-3-yl-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 134072944
7-cyclopropylsulfonyl-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane
CID 97472640
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
4-(cyclopropylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 131652382
2-cyclopropylsulfonyl-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane
CID 155902701

Frequently Asked Questions

What is the IUPAC name of (6S)-8-cyclopropylsulfonyl-4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The IUPAC name of (6S)-8-cyclopropylsulfonyl-4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (CID 97398458) is (6S)-8-cyclopropylsulfonyl-4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.
What is the SMILES notation for (6S)-8-cyclopropylsulfonyl-4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The canonical SMILES for (6S)-8-cyclopropylsulfonyl-4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is O=S(=O)(C1CC1)N1CCOC[C@]2(CN(c3ncccn3)CCO2)C1.
What is the InChIKey of (6S)-8-cyclopropylsulfonyl-4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The InChIKey is XWYKTDUGAWCXIF-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H22N4O4S/c20-24(21,13-2-3-13)19-7-8-22-12-15(11-19)10-18(6-9-23-15)14-16-4-1-5-17-14/h1,4-5,13H,2-3,6-12H2/t15-/m0/s1.
What are the key properties of (6S)-8-cyclopropylsulfonyl-4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
(6S)-8-cyclopropylsulfonyl-4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane has a molecular weight of 354.43 g/mol, XLogP of -0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-cyclopropylsulfonyl-4-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is sourced from PubChem (CID 97398458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).