(4R)-9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine

C15H24N4O3S — CID 98894497

IUPAC(4R)-9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine
SMILESCCS(=O)(=O)N1CCC2(CC1)C[C@H](Nc1ncccn1)CCO2
InChIInChI=1S/C15H24N4O3S/c1-2-23(20,21)19-9-5-15(6-10-19)12-13(4-11-22-15)18-14-16-7-3-8-17-14/h3,7-8,13H,2,4-6,9-12H2,1H3,(H,16,17,18)/t13-/m1/s1
InChIKeyXLXAYHRJNJOOLQ-CYBMUJFWSA-N
MW340.45 g/mol
LogP1.25
Rot. Bonds4

About (4R)-9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine

(4R)-9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine (PubChem CID 98894497) has the molecular formula C15H24N4O3S and a molecular weight of 340.45 g/mol. Its IUPAC name is (4R)-9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound Name(4R)-9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine
PubChem CID98894497
Molecular FormulaC15H24N4O3S
Molecular Weight340.45 g/mol
Exact Mass340.16
IUPAC Name(4R)-9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine
SMILESCCS(=O)(=O)N1CCC2(CC1)C[C@H](Nc1ncccn1)CCO2
InChIInChI=1S/C15H24N4O3S/c1-2-23(20,21)19-9-5-15(6-10-19)12-13(4-11-22-15)18-14-16-7-3-8-17-14/h3,7-8,13H,2,4-6,9-12H2,1H3,(H,16,17,18)/t13-/m1/s1
InChIKeyXLXAYHRJNJOOLQ-CYBMUJFWSA-N
XLogP1.25
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,5R)-7-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778009
(3S)-8-propylsulfonyl-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97488342
(2-methylcyclopropyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 131644828
(4R)-9-(furan-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 98895334
9-(furan-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 131648640
(3,3-difluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 131685902
(4R)-9-[(2-methyl-1H-imidazol-5-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 98897479
(5S,9R)-2-cyclopentyl-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine
CID 124911090
(3-methylfuran-2-yl)-[(4R)-4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 98894349
1-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]cyclopentane-1-carbonitrile
CID 131686683
[(4R)-4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone
CID 98895872
(5R,9R)-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine
CID 97477346

Frequently Asked Questions

What is the IUPAC name of (4R)-9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine?
The IUPAC name of (4R)-9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine (CID 98894497) is (4R)-9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine.
What is the SMILES notation for (4R)-9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine?
The canonical SMILES for (4R)-9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine is CCS(=O)(=O)N1CCC2(CC1)C[C@H](Nc1ncccn1)CCO2.
What is the InChIKey of (4R)-9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine?
The InChIKey is XLXAYHRJNJOOLQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H24N4O3S/c1-2-23(20,21)19-9-5-15(6-10-19)12-13(4-11-22-15)18-14-16-7-3-8-17-14/h3,7-8,13H,2,4-6,9-12H2,1H3,(H,16,17,18)/t13-/m1/s1.
What are the key properties of (4R)-9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine?
(4R)-9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine has a molecular weight of 340.45 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 98894497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).