5-bromo-4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one

C7H9BrN2O3S — CID 114578948

IUPAC5-bromo-4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(SCC(O)CO)c1Br
InChIInChI=1S/C7H9BrN2O3S/c8-5-6(13)9-3-10-7(5)14-2-4(12)1-11/h3-4,11-12H,1-2H2,(H,9,10,13)
InChIKeyRAKGNJPEBCQEPF-UHFFFAOYSA-N
MW281.13 g/mol
LogP-0.02
Rot. Bonds4

About 5-bromo-4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one

5-bromo-4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 114578948) has the molecular formula C7H9BrN2O3S and a molecular weight of 281.13 g/mol. Its IUPAC name is 5-bromo-4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one
PubChem CID114578948
Molecular FormulaC7H9BrN2O3S
Molecular Weight281.13 g/mol
Exact Mass279.95
IUPAC Name5-bromo-4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(SCC(O)CO)c1Br
InChIInChI=1S/C7H9BrN2O3S/c8-5-6(13)9-3-10-7(5)14-2-4(12)1-11/h3-4,11-12H,1-2H2,(H,9,10,13)
InChIKeyRAKGNJPEBCQEPF-UHFFFAOYSA-N
XLogP-0.02
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.13
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107771146
5-bromo-4-(2-hydroxyethylsulfanyl)-1H-pyrimidin-6-one
CID 114578900
5-bromo-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one
CID 114578910
5-bromo-4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 114578920
5-bromo-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one
CID 114578930
4-(2,3-dihydroxypropylsulfanyl)-5-iodo-1H-pyrimidin-6-one
CID 114578949
5-amino-4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one
CID 114578950
5-chloro-4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one
CID 114578954
4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one
CID 114578955
5-bromo-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 114578966
5-bromo-4-(1-hydroxy-2-methylpropan-2-yl)sulfanyl-1H-pyrimidin-6-one
CID 133620536

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one (CID 114578948) is 5-bromo-4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one is O=c1[nH]cnc(SCC(O)CO)c1Br.
What is the InChIKey of 5-bromo-4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is RAKGNJPEBCQEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O3S/c8-5-6(13)9-3-10-7(5)14-2-4(12)1-11/h3-4,11-12H,1-2H2,(H,9,10,13).
What are the key properties of 5-bromo-4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one?
5-bromo-4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 281.13 g/mol, XLogP of -0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114578948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).