5-iodo-4-(2-methoxyethylsulfanyl)-1H-pyrimidin-6-one

C7H9IN2O2S — CID 114791088

IUPAC5-iodo-4-(2-methoxyethylsulfanyl)-1H-pyrimidin-6-one
SMILESCOCCSc1nc[nH]c(=O)c1I
InChIInChI=1S/C7H9IN2O2S/c1-12-2-3-13-7-5(8)6(11)9-4-10-7/h4H,2-3H2,1H3,(H,9,10,11)
InChIKeyYTOACCHHKQQKAM-UHFFFAOYSA-N
MW312.13 g/mol
LogP1.11
Rot. Bonds4

About 5-iodo-4-(2-methoxyethylsulfanyl)-1H-pyrimidin-6-one

5-iodo-4-(2-methoxyethylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 114791088) has the molecular formula C7H9IN2O2S and a molecular weight of 312.13 g/mol. Its IUPAC name is 5-iodo-4-(2-methoxyethylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(2-methoxyethylsulfanyl)-1H-pyrimidin-6-one
PubChem CID114791088
Molecular FormulaC7H9IN2O2S
Molecular Weight312.13 g/mol
Exact Mass311.94
IUPAC Name5-iodo-4-(2-methoxyethylsulfanyl)-1H-pyrimidin-6-one
SMILESCOCCSc1nc[nH]c(=O)c1I
InChIInChI=1S/C7H9IN2O2S/c1-12-2-3-13-7-5(8)6(11)9-4-10-7/h4H,2-3H2,1H3,(H,9,10,11)
InChIKeyYTOACCHHKQQKAM-UHFFFAOYSA-N
XLogP1.11
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(2-methoxyethylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(2-methoxyethylsulfanyl)-1H-pyrimidin-6-one (CID 114791088) is 5-iodo-4-(2-methoxyethylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(2-methoxyethylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(2-methoxyethylsulfanyl)-1H-pyrimidin-6-one is COCCSc1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-(2-methoxyethylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is YTOACCHHKQQKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IN2O2S/c1-12-2-3-13-7-5(8)6(11)9-4-10-7/h4H,2-3H2,1H3,(H,9,10,11).
What are the key properties of 5-iodo-4-(2-methoxyethylsulfanyl)-1H-pyrimidin-6-one?
5-iodo-4-(2-methoxyethylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 312.13 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(2-methoxyethylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114791088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).