4-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane

C13H19FN4O3S — CID 97372305

IUPAC4-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCS(=O)(=O)N1CCC2(CC1)CN(c1ncc(F)cn1)CCO2
InChIInChI=1S/C13H19FN4O3S/c1-22(19,20)18-4-2-13(3-5-18)10-17(6-7-21-13)12-15-8-11(14)9-16-12/h8-9H,2-7,10H2,1H3
InChIKeySXRWEXOUCNGMHQ-UHFFFAOYSA-N
MW330.39 g/mol
LogP0.25
Rot. Bonds2

About 4-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane

4-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane (PubChem CID 97372305) has the molecular formula C13H19FN4O3S and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name4-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane
PubChem CID97372305
Molecular FormulaC13H19FN4O3S
Molecular Weight330.39 g/mol
Exact Mass330.12
IUPAC Name4-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCS(=O)(=O)N1CCC2(CC1)CN(c1ncc(F)cn1)CCO2
InChIInChI=1S/C13H19FN4O3S/c1-22(19,20)18-4-2-13(3-5-18)10-17(6-7-21-13)12-15-8-11(14)9-16-12/h8-9H,2-7,10H2,1H3
InChIKeySXRWEXOUCNGMHQ-UHFFFAOYSA-N
XLogP0.25
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-(5-Fluoropyrimidin-2-yl)-4-propylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 118739085
8-(5-Fluoropyrimidin-2-yl)-4-methylsulfonyl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 118739111
4-Ethylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 118739113
2-[8-(5-Fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol
CID 118743010
4-Cyclopropylsulfonyl-8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 131650300
2-[(3S)-1-ethylsulfonylpiperidin-3-yl]oxy-5-fluoropyrimidine
CID 129524224
8-(5-Fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
CID 131660931
[1-(5-Fluoro-2-pyrimidinyl)-4-piperidinyl]methyl methanesulfonate
CID 86638746
(+/-)-1-[1-(5-Fluoro-2-pyrimidinyl)-4-piperidinyl]ethyl methanesulfonate
CID 86638748
(3R,5S)-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide
CID 122701506
(3S,5S)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide
CID 122701546
(3R,5S)-1-(5-fluoropyrimidin-2-yl)-5-methoxypiperidine-3-sulfonamide
CID 122701694

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane?
The IUPAC name of 4-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane (CID 97372305) is 4-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 4-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane?
The canonical SMILES for 4-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane is CS(=O)(=O)N1CCC2(CC1)CN(c1ncc(F)cn1)CCO2.
What is the InChIKey of 4-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane?
The InChIKey is SXRWEXOUCNGMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4O3S/c1-22(19,20)18-4-2-13(3-5-18)10-17(6-7-21-13)12-15-8-11(14)9-16-12/h8-9H,2-7,10H2,1H3.
What are the key properties of 4-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane?
4-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane has a molecular weight of 330.39 g/mol, XLogP of 0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoropyrimidin-2-yl)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 97372305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).