6-tert-butyl-4-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1H-pyrimidin-2-one

C18H27N3O4 — CID 72893575

IUPAC6-tert-butyl-4-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1H-pyrimidin-2-one
SMILESCC(C)(C)c1cc(C(=O)N2CCC3(CC2)OCCCC3O)nc(=O)[nH]1
InChIInChI=1S/C18H27N3O4/c1-17(2,3)13-11-12(19-16(24)20-13)15(23)21-8-6-18(7-9-21)14(22)5-4-10-25-18/h11,14,22H,4-10H2,1-3H3,(H,19,20,24)
InChIKeyJDRPAUYYHNDORS-UHFFFAOYSA-N
MW349.43 g/mol
LogP1.21
Rot. Bonds1

About 6-tert-butyl-4-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1H-pyrimidin-2-one

6-tert-butyl-4-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1H-pyrimidin-2-one (PubChem CID 72893575) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 6-tert-butyl-4-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-tert-butyl-4-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1H-pyrimidin-2-one
PubChem CID72893575
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name6-tert-butyl-4-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1H-pyrimidin-2-one
SMILESCC(C)(C)c1cc(C(=O)N2CCC3(CC2)OCCCC3O)nc(=O)[nH]1
InChIInChI=1S/C18H27N3O4/c1-17(2,3)13-11-12(19-16(24)20-13)15(23)21-8-6-18(7-9-21)14(22)5-4-10-25-18/h11,14,22H,4-10H2,1-3H3,(H,19,20,24)
InChIKeyJDRPAUYYHNDORS-UHFFFAOYSA-N
XLogP1.21
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2,6-dimethyl-4-pyridinyl)-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 99930019
6-tert-butyl-4-(2,7-diazaspiro[4.5]decane-7-carbonyl)-1H-pyrimidin-2-one
CID 91779787
[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxyphenyl)methanone
CID 124965720
(5-cyclohexyl-1H-pyrazol-4-yl)-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 97144176
[3-(4,6-dimethylpyrimidin-2-yl)phenyl]-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 125175152
[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methoxypyrimidin-5-yl)methanone
CID 126433395
3-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1-methyl-5,6,7,8-tetrahydroquinolin-2-one
CID 72845219
[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylsulfonylphenyl)methanone
CID 97120046
(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 110159754
4-[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indole-1-carbonyl]-6-tert-butyl-1H-pyrimidin-2-one
CID 118786906
[3-(4-ethylphenyl)-1H-pyrazol-5-yl]-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 72919306
[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methoxyphenyl)methanone
CID 125000712

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1H-pyrimidin-2-one?
The IUPAC name of 6-tert-butyl-4-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1H-pyrimidin-2-one (CID 72893575) is 6-tert-butyl-4-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 6-tert-butyl-4-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1H-pyrimidin-2-one?
The canonical SMILES for 6-tert-butyl-4-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1H-pyrimidin-2-one is CC(C)(C)c1cc(C(=O)N2CCC3(CC2)OCCCC3O)nc(=O)[nH]1.
What is the InChIKey of 6-tert-butyl-4-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1H-pyrimidin-2-one?
The InChIKey is JDRPAUYYHNDORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-17(2,3)13-11-12(19-16(24)20-13)15(23)21-8-6-18(7-9-21)14(22)5-4-10-25-18/h11,14,22H,4-10H2,1-3H3,(H,19,20,24).
What are the key properties of 6-tert-butyl-4-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1H-pyrimidin-2-one?
6-tert-butyl-4-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1H-pyrimidin-2-one has a molecular weight of 349.43 g/mol, XLogP of 1.21, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 72893575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).