9-butan-2-yl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C16H24N4O2 — CID 118743802

IUPAC9-butan-2-yl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCCC(C)N1CCC2(CC1)CN(c1cncnc1)C(=O)CO2
InChIInChI=1S/C16H24N4O2/c1-3-13(2)19-6-4-16(5-7-19)11-20(15(21)10-22-16)14-8-17-12-18-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3
InChIKeyTYMUKDHNLBZYTH-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.47
Rot. Bonds3

About 9-butan-2-yl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-butan-2-yl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 118743802) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 9-butan-2-yl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-butan-2-yl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID118743802
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name9-butan-2-yl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCCC(C)N1CCC2(CC1)CN(c1cncnc1)C(=O)CO2
InChIInChI=1S/C16H24N4O2/c1-3-13(2)19-6-4-16(5-7-19)11-20(15(21)10-22-16)14-8-17-12-18-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3
InChIKeyTYMUKDHNLBZYTH-UHFFFAOYSA-N
XLogP1.47
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-butan-2-yl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-butan-2-yl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 118743802) is 9-butan-2-yl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-butan-2-yl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-butan-2-yl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is CCC(C)N1CCC2(CC1)CN(c1cncnc1)C(=O)CO2.
What is the InChIKey of 9-butan-2-yl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is TYMUKDHNLBZYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-3-13(2)19-6-4-16(5-7-19)11-20(15(21)10-22-16)14-8-17-12-18-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3.
What are the key properties of 9-butan-2-yl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-butan-2-yl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 304.39 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butan-2-yl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 118743802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).