2-[(4-bromophenyl)sulfanylmethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one

C11H8BrIN2O2S — CID 66286776

IUPAC2-[(4-bromophenyl)sulfanylmethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CSc2ccc(Br)cc2)nc(O)c1I
InChIInChI=1S/C11H8BrIN2O2S/c12-6-1-3-7(4-2-6)18-5-8-14-10(16)9(13)11(17)15-8/h1-4H,5H2,(H2,14,15,16,17)
InChIKeyKJVRIOIICMBOQM-UHFFFAOYSA-N
MW439.07 g/mol
LogP3.13
Rot. Bonds3

About 2-[(4-bromophenyl)sulfanylmethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one

2-[(4-bromophenyl)sulfanylmethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one (PubChem CID 66286776) has the molecular formula C11H8BrIN2O2S and a molecular weight of 439.07 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfanylmethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfanylmethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one
PubChem CID66286776
Molecular FormulaC11H8BrIN2O2S
Molecular Weight439.07 g/mol
Exact Mass437.85
IUPAC Name2-[(4-bromophenyl)sulfanylmethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CSc2ccc(Br)cc2)nc(O)c1I
InChIInChI=1S/C11H8BrIN2O2S/c12-6-1-3-7(4-2-6)18-5-8-14-10(16)9(13)11(17)15-8/h1-4H,5H2,(H2,14,15,16,17)
InChIKeyKJVRIOIICMBOQM-UHFFFAOYSA-N
XLogP3.13
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.07
LogP ≤ 53.13
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

2-[(4-bromophenyl)sulfanylmethyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 66057250
4-hydroxy-5-iodo-2-[(3-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 66286367
5-ethyl-4-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 66065958
2-[(4-bromophenyl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 66056451
5-bromo-2-[(3-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one
CID 66287364
5-bromo-2-[(3-chlorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one
CID 66287561
2-[(2-bromophenyl)methyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one
CID 66286771
5-bromo-2-[(2-fluorophenyl)sulfanylmethyl]-4-hydroxy-1H-pyrimidin-6-one
CID 66284562
2-[(2-bromophenyl)sulfanylmethyl]-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 66144618
4-hydroxy-5-iodo-2-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 66285983
2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-3H-quinazolin-4-one
CID 136713863
4-hydroxy-5-iodo-2-(3-methylbutyl)-1H-pyrimidin-6-one
CID 66286976

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one (CID 66286776) is 2-[(4-bromophenyl)sulfanylmethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-bromophenyl)sulfanylmethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-bromophenyl)sulfanylmethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one is O=c1[nH]c(CSc2ccc(Br)cc2)nc(O)c1I.
What is the InChIKey of 2-[(4-bromophenyl)sulfanylmethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one?
The InChIKey is KJVRIOIICMBOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrIN2O2S/c12-6-1-3-7(4-2-6)18-5-8-14-10(16)9(13)11(17)15-8/h1-4H,5H2,(H2,14,15,16,17).
What are the key properties of 2-[(4-bromophenyl)sulfanylmethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one?
2-[(4-bromophenyl)sulfanylmethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one has a molecular weight of 439.07 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfanylmethyl]-4-hydroxy-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 66286776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).