5-bromo-4-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)-1H-pyrimidin-6-one

C12H16BrN3O3 — CID 102930649

IUPAC5-bromo-4-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OC2COC3(CCNCC3)C2)c1Br
InChIInChI=1S/C12H16BrN3O3/c13-9-10(17)15-7-16-11(9)19-8-5-12(18-6-8)1-3-14-4-2-12/h7-8,14H,1-6H2,(H,15,16,17)
InChIKeyBOHKPKRMQNNSGW-UHFFFAOYSA-N
MW330.18 g/mol
LogP0.82
Rot. Bonds2

About 5-bromo-4-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)-1H-pyrimidin-6-one

5-bromo-4-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)-1H-pyrimidin-6-one (PubChem CID 102930649) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is 5-bromo-4-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)-1H-pyrimidin-6-one
PubChem CID102930649
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Name5-bromo-4-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OC2COC3(CCNCC3)C2)c1Br
InChIInChI=1S/C12H16BrN3O3/c13-9-10(17)15-7-16-11(9)19-8-5-12(18-6-8)1-3-14-4-2-12/h7-8,14H,1-6H2,(H,15,16,17)
InChIKeyBOHKPKRMQNNSGW-UHFFFAOYSA-N
XLogP0.82
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)-1H-pyrimidin-6-one (CID 102930649) is 5-bromo-4-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)-1H-pyrimidin-6-one is O=c1[nH]cnc(OC2COC3(CCNCC3)C2)c1Br.
What is the InChIKey of 5-bromo-4-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)-1H-pyrimidin-6-one?
The InChIKey is BOHKPKRMQNNSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c13-9-10(17)15-7-16-11(9)19-8-5-12(18-6-8)1-3-14-4-2-12/h7-8,14H,1-6H2,(H,15,16,17).
What are the key properties of 5-bromo-4-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)-1H-pyrimidin-6-one?
5-bromo-4-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)-1H-pyrimidin-6-one has a molecular weight of 330.18 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 102930649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).