2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-4-methyl-1H-pyrimidin-6-one

C9H7IN4O2S — CID 136981731

IUPAC2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(Sc2nc[nH]c(=O)c2I)n1
InChIInChI=1S/C9H7IN4O2S/c1-4-2-5(15)14-9(13-4)17-8-6(10)7(16)11-3-12-8/h2-3H,1H3,(H,11,12,16)(H,13,14,15)
InChIKeyZAXRFNBPZIUPNY-UHFFFAOYSA-N
MW362.15 g/mol
LogP0.92
Rot. Bonds2

About 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-4-methyl-1H-pyrimidin-6-one

2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 136981731) has the molecular formula C9H7IN4O2S and a molecular weight of 362.15 g/mol. Its IUPAC name is 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID136981731
Molecular FormulaC9H7IN4O2S
Molecular Weight362.15 g/mol
Exact Mass361.93
IUPAC Name2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(Sc2nc[nH]c(=O)c2I)n1
InChIInChI=1S/C9H7IN4O2S/c1-4-2-5(15)14-9(13-4)17-8-6(10)7(16)11-3-12-8/h2-3H,1H3,(H,11,12,16)(H,13,14,15)
InChIKeyZAXRFNBPZIUPNY-UHFFFAOYSA-N
XLogP0.92
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.15
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-4-methyl-1H-pyrimidin-6-one (CID 136981731) is 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(Sc2nc[nH]c(=O)c2I)n1.
What is the InChIKey of 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is ZAXRFNBPZIUPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IN4O2S/c1-4-2-5(15)14-9(13-4)17-8-6(10)7(16)11-3-12-8/h2-3H,1H3,(H,11,12,16)(H,13,14,15).
What are the key properties of 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-4-methyl-1H-pyrimidin-6-one?
2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 362.15 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136981731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).