5-bromo-4-hydroxy-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidin-6-one

C9H12BrN3O2S — CID 103595085

IUPAC5-bromo-4-hydroxy-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidin-6-one
SMILESCN1CCSCC1c1nc(O)c(Br)c(=O)[nH]1
InChIInChI=1S/C9H12BrN3O2S/c1-13-2-3-16-4-5(13)7-11-8(14)6(10)9(15)12-7/h5H,2-4H2,1H3,(H2,11,12,14,15)
InChIKeyFPAXOBQVKOOIJN-UHFFFAOYSA-N
MW306.19 g/mol
LogP0.96
Rot. Bonds1

About 5-bromo-4-hydroxy-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidin-6-one

5-bromo-4-hydroxy-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidin-6-one (PubChem CID 103595085) has the molecular formula C9H12BrN3O2S and a molecular weight of 306.19 g/mol. Its IUPAC name is 5-bromo-4-hydroxy-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-hydroxy-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidin-6-one
PubChem CID103595085
Molecular FormulaC9H12BrN3O2S
Molecular Weight306.19 g/mol
Exact Mass304.98
IUPAC Name5-bromo-4-hydroxy-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidin-6-one
SMILESCN1CCSCC1c1nc(O)c(Br)c(=O)[nH]1
InChIInChI=1S/C9H12BrN3O2S/c1-13-2-3-16-4-5(13)7-11-8(14)6(10)9(15)12-7/h5H,2-4H2,1H3,(H2,11,12,14,15)
InChIKeyFPAXOBQVKOOIJN-UHFFFAOYSA-N
XLogP0.96
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-5-methyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidin-6-one
CID 103595080
5-bromo-2-(4-methylthiomorpholin-3-yl)-4-propyl-1H-pyrimidin-6-one
CID 136736243
5-(2-hydroxyethyl)-4-methyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidin-6-one
CID 136982231
5-bromo-2-(1,4-dithian-2-yl)-4-hydroxy-1H-pyrimidin-6-one
CID 79970766
1-[2-(4-methylthiomorpholin-3-yl)-1H-imidazol-5-yl]ethanone
CID 130502100
6-cyclopentyl-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidine-4-thione
CID 106481822
2-(1,4-dimethylpiperazin-2-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 79658713
3-(5-bromo-4-chloro-6-propan-2-ylpyrimidin-2-yl)-4-methylthiomorpholine
CID 103595140
3-(4,6-dichloro-5-iodopyrimidin-2-yl)-4-methylthiomorpholine
CID 103595131
2-(1,4-dithian-2-yl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 79972985
3-(5-iodo-1,2,4-thiadiazol-3-yl)-4-methylthiomorpholine
CID 106446173
4-methyl-3-(5-methyl-1,3-thiazol-2-yl)thiomorpholine
CID 106446200

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-hydroxy-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-hydroxy-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidin-6-one (CID 103595085) is 5-bromo-4-hydroxy-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-hydroxy-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-hydroxy-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidin-6-one is CN1CCSCC1c1nc(O)c(Br)c(=O)[nH]1.
What is the InChIKey of 5-bromo-4-hydroxy-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidin-6-one?
The InChIKey is FPAXOBQVKOOIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O2S/c1-13-2-3-16-4-5(13)7-11-8(14)6(10)9(15)12-7/h5H,2-4H2,1H3,(H2,11,12,14,15).
What are the key properties of 5-bromo-4-hydroxy-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidin-6-one?
5-bromo-4-hydroxy-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidin-6-one has a molecular weight of 306.19 g/mol, XLogP of 0.96, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-hydroxy-2-(4-methylthiomorpholin-3-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 103595085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).