9-ethylsulfonyl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C14H20N4O4S — CID 97396626

IUPAC9-ethylsulfonyl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCCS(=O)(=O)N1CCC2(CC1)CN(c1cncnc1)C(=O)CO2
InChIInChI=1S/C14H20N4O4S/c1-2-23(20,21)17-5-3-14(4-6-17)10-18(13(19)9-22-14)12-7-15-11-16-8-12/h7-8,11H,2-6,9-10H2,1H3
InChIKeyBYBBGQIPDZFOFQ-UHFFFAOYSA-N
MW340.41 g/mol
LogP0.02
Rot. Bonds3

About 9-ethylsulfonyl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-ethylsulfonyl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97396626) has the molecular formula C14H20N4O4S and a molecular weight of 340.41 g/mol. Its IUPAC name is 9-ethylsulfonyl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-ethylsulfonyl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID97396626
Molecular FormulaC14H20N4O4S
Molecular Weight340.41 g/mol
Exact Mass340.12
IUPAC Name9-ethylsulfonyl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCCS(=O)(=O)N1CCC2(CC1)CN(c1cncnc1)C(=O)CO2
InChIInChI=1S/C14H20N4O4S/c1-2-23(20,21)17-5-3-14(4-6-17)10-18(13(19)9-22-14)12-7-15-11-16-8-12/h7-8,11H,2-6,9-10H2,1H3
InChIKeyBYBBGQIPDZFOFQ-UHFFFAOYSA-N
XLogP0.02
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-(5-methyl-1,2-oxazole-4-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451098
9-(4-methylthiophene-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 131696947
9-(6-chloropyridine-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 131696796
8-(2-hydroxyethyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 131662857
9-ethylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451062
(6S)-8-ethylsulfonyl-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374543
9-cyclopropylsulfonyl-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743823
9-(2-methoxyethyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97415941
8-(2-cyclopropylacetyl)-4-pyrimidin-5-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 134077563
9-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97471486
9-(6-methyl-2-pyridinyl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 134073634
9-(5-fluoropyrimidin-2-yl)-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97408602

Frequently Asked Questions

What is the IUPAC name of 9-ethylsulfonyl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-ethylsulfonyl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 97396626) is 9-ethylsulfonyl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-ethylsulfonyl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-ethylsulfonyl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is CCS(=O)(=O)N1CCC2(CC1)CN(c1cncnc1)C(=O)CO2.
What is the InChIKey of 9-ethylsulfonyl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is BYBBGQIPDZFOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4S/c1-2-23(20,21)17-5-3-14(4-6-17)10-18(13(19)9-22-14)12-7-15-11-16-8-12/h7-8,11H,2-6,9-10H2,1H3.
What are the key properties of 9-ethylsulfonyl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-ethylsulfonyl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 340.41 g/mol, XLogP of 0.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethylsulfonyl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97396626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).