4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-5-bromo-1H-pyrimidin-6-one

C13H18BrN3O2 — CID 136958028

IUPAC4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-5-bromo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCC3(O)CCCCC3C2)c1Br
InChIInChI=1S/C13H18BrN3O2/c14-10-11(15-8-16-12(10)18)17-6-5-13(19)4-2-1-3-9(13)7-17/h8-9,19H,1-7H2,(H,15,16,18)
InChIKeyFTBFDLJHNAVRQM-UHFFFAOYSA-N
MW328.21 g/mol
LogP1.66
Rot. Bonds1

About 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-5-bromo-1H-pyrimidin-6-one

4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-5-bromo-1H-pyrimidin-6-one (PubChem CID 136958028) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-5-bromo-1H-pyrimidin-6-one
PubChem CID136958028
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-5-bromo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCC3(O)CCCCC3C2)c1Br
InChIInChI=1S/C13H18BrN3O2/c14-10-11(15-8-16-12(10)18)17-6-5-13(19)4-2-1-3-9(13)7-17/h8-9,19H,1-7H2,(H,15,16,18)
InChIKeyFTBFDLJHNAVRQM-UHFFFAOYSA-N
XLogP1.66
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-5-bromo-1H-pyrimidin-6-one with MolForge

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Related Compounds

5-bromo-4-[(3S)-3-hydroxypyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136900947
6-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione
CID 81103963
5-bromo-4-(4-hydroxy-4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136958031
5-bromo-4-(4-hydroxy-4-methylazepan-1-yl)-1H-pyrimidin-6-one
CID 136868752
5-bromo-4-(3,4-dimethylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136958113
5-bromo-4-(3-piperidin-1-ylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136957820
2-(3-methylpyrazin-2-yl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 83064795
5-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 136957879
4-[3-(aminomethyl)piperidin-1-yl]-5-bromo-1H-pyrimidin-6-one
CID 136972877
5-bromo-4-(3-methoxypyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136868272
3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-ethylpyrazin-2-one
CID 81103547
5-bromo-4-[3-(ethylaminomethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136989739

Frequently Asked Questions

What is the IUPAC name of 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-5-bromo-1H-pyrimidin-6-one (CID 136958028) is 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-5-bromo-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCC3(O)CCCCC3C2)c1Br.
What is the InChIKey of 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-5-bromo-1H-pyrimidin-6-one?
The InChIKey is FTBFDLJHNAVRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c14-10-11(15-8-16-12(10)18)17-6-5-13(19)4-2-1-3-9(13)7-17/h8-9,19H,1-7H2,(H,15,16,18).
What are the key properties of 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-5-bromo-1H-pyrimidin-6-one?
4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-5-bromo-1H-pyrimidin-6-one has a molecular weight of 328.21 g/mol, XLogP of 1.66, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 136958028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).