2-(5-bromothiophen-2-yl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one

C8H4BrIN2O2S — CID 66285974

IUPAC2-(5-bromothiophen-2-yl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccc(Br)s2)nc(O)c1I
InChIInChI=1S/C8H4BrIN2O2S/c9-4-2-1-3(15-4)6-11-7(13)5(10)8(14)12-6/h1-2H,(H2,11,12,13,14)
InChIKeyLLQCPYGCZINKRJ-UHFFFAOYSA-N
MW399.01 g/mol
LogP2.57
Rot. Bonds1

About 2-(5-bromothiophen-2-yl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one

2-(5-bromothiophen-2-yl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one (PubChem CID 66285974) has the molecular formula C8H4BrIN2O2S and a molecular weight of 399.01 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one
PubChem CID66285974
Molecular FormulaC8H4BrIN2O2S
Molecular Weight399.01 g/mol
Exact Mass397.82
IUPAC Name2-(5-bromothiophen-2-yl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2ccc(Br)s2)nc(O)c1I
InChIInChI=1S/C8H4BrIN2O2S/c9-4-2-1-3(15-4)6-11-7(13)5(10)8(14)12-6/h1-2H,(H2,11,12,13,14)
InChIKeyLLQCPYGCZINKRJ-UHFFFAOYSA-N
XLogP2.57
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.01
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-(2-bromophenyl)-2-(5-bromothiophen-2-yl)-4-hydroxy-1H-pyrimidin-6-one
CID 79434742
2-(5-chloro-1,3-thiazol-2-yl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one
CID 107124632
4-hydroxy-5-iodo-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 66285358
2-[4-bromo-2-(trifluoromethyl)phenyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one
CID 66284770
5-ethyl-2-(5-ethylthiophen-2-yl)-4-hydroxy-1H-pyrimidin-6-one
CID 55215667
4-hydroxy-5-iodo-2-(6-methyl-2-pyridinyl)-1H-pyrimidin-6-one
CID 66285779
4-hydroxy-5-iodo-2-(6-methyl-3-pyridinyl)-1H-pyrimidin-6-one
CID 104822795
4-hydroxy-5-iodo-2-quinolin-8-yl-1H-pyrimidin-6-one
CID 66314256
2-(4-ethoxyphenyl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one
CID 66311923
2-(5-bromothiophen-2-yl)-4-[4-[2-(5-bromothiophen-2-yl)-5-phenyl-1H-imidazol-4-yl]phenyl]-5-phenyl-1H-imidazole
CID 135424424
5-(3-chlorophenyl)-2-(5-chlorothiophen-2-yl)-4-hydroxy-1H-pyrimidin-6-one
CID 79431640
5-hydroxy-2-(5-methylthiophen-2-yl)-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434622

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 2-(5-bromothiophen-2-yl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one (CID 66285974) is 2-(5-bromothiophen-2-yl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one is O=c1[nH]c(-c2ccc(Br)s2)nc(O)c1I.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one?
The InChIKey is LLQCPYGCZINKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrIN2O2S/c9-4-2-1-3(15-4)6-11-7(13)5(10)8(14)12-6/h1-2H,(H2,11,12,13,14).
What are the key properties of 2-(5-bromothiophen-2-yl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one?
2-(5-bromothiophen-2-yl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one has a molecular weight of 399.01 g/mol, XLogP of 2.57, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-4-hydroxy-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 66285974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).