5-bromo-4-(2,8-diazaspiro[5.5]undecan-2-yl)-1H-pyrimidin-6-one

C13H19BrN4O — CID 136742763

IUPAC5-bromo-4-(2,8-diazaspiro[5.5]undecan-2-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCC3(CCCNC3)C2)c1Br
InChIInChI=1S/C13H19BrN4O/c14-10-11(16-9-17-12(10)19)18-6-2-4-13(8-18)3-1-5-15-7-13/h9,15H,1-8H2,(H,16,17,19)
InChIKeyHNBGZBGEROBDGU-UHFFFAOYSA-N
MW327.23 g/mol
LogP1.50
Rot. Bonds1

About 5-bromo-4-(2,8-diazaspiro[5.5]undecan-2-yl)-1H-pyrimidin-6-one

5-bromo-4-(2,8-diazaspiro[5.5]undecan-2-yl)-1H-pyrimidin-6-one (PubChem CID 136742763) has the molecular formula C13H19BrN4O and a molecular weight of 327.23 g/mol. Its IUPAC name is 5-bromo-4-(2,8-diazaspiro[5.5]undecan-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(2,8-diazaspiro[5.5]undecan-2-yl)-1H-pyrimidin-6-one
PubChem CID136742763
Molecular FormulaC13H19BrN4O
Molecular Weight327.23 g/mol
Exact Mass326.07
IUPAC Name5-bromo-4-(2,8-diazaspiro[5.5]undecan-2-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCC3(CCCNC3)C2)c1Br
InChIInChI=1S/C13H19BrN4O/c14-10-11(16-9-17-12(10)19)18-6-2-4-13(8-18)3-1-5-15-7-13/h9,15H,1-8H2,(H,16,17,19)
InChIKeyHNBGZBGEROBDGU-UHFFFAOYSA-N
XLogP1.50
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2,8-diazaspiro[5.5]undecan-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(2,8-diazaspiro[5.5]undecan-2-yl)-1H-pyrimidin-6-one (CID 136742763) is 5-bromo-4-(2,8-diazaspiro[5.5]undecan-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(2,8-diazaspiro[5.5]undecan-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(2,8-diazaspiro[5.5]undecan-2-yl)-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCCC3(CCCNC3)C2)c1Br.
What is the InChIKey of 5-bromo-4-(2,8-diazaspiro[5.5]undecan-2-yl)-1H-pyrimidin-6-one?
The InChIKey is HNBGZBGEROBDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O/c14-10-11(16-9-17-12(10)19)18-6-2-4-13(8-18)3-1-5-15-7-13/h9,15H,1-8H2,(H,16,17,19).
What are the key properties of 5-bromo-4-(2,8-diazaspiro[5.5]undecan-2-yl)-1H-pyrimidin-6-one?
5-bromo-4-(2,8-diazaspiro[5.5]undecan-2-yl)-1H-pyrimidin-6-one has a molecular weight of 327.23 g/mol, XLogP of 1.50, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2,8-diazaspiro[5.5]undecan-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136742763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).