5-iodo-4-(3-methoxypropylsulfanyl)-1H-pyrimidin-6-one

C8H11IN2O2S — CID 114791264

IUPAC5-iodo-4-(3-methoxypropylsulfanyl)-1H-pyrimidin-6-one
SMILESCOCCCSc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H11IN2O2S/c1-13-3-2-4-14-8-6(9)7(12)10-5-11-8/h5H,2-4H2,1H3,(H,10,11,12)
InChIKeyMLDSUAAOKNIHFQ-UHFFFAOYSA-N
MW326.16 g/mol
LogP1.50
Rot. Bonds5

About 5-iodo-4-(3-methoxypropylsulfanyl)-1H-pyrimidin-6-one

5-iodo-4-(3-methoxypropylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 114791264) has the molecular formula C8H11IN2O2S and a molecular weight of 326.16 g/mol. Its IUPAC name is 5-iodo-4-(3-methoxypropylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(3-methoxypropylsulfanyl)-1H-pyrimidin-6-one
PubChem CID114791264
Molecular FormulaC8H11IN2O2S
Molecular Weight326.16 g/mol
Exact Mass325.96
IUPAC Name5-iodo-4-(3-methoxypropylsulfanyl)-1H-pyrimidin-6-one
SMILESCOCCCSc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H11IN2O2S/c1-13-3-2-4-14-8-6(9)7(12)10-5-11-8/h5H,2-4H2,1H3,(H,10,11,12)
InChIKeyMLDSUAAOKNIHFQ-UHFFFAOYSA-N
XLogP1.50
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 51.50
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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Related Compounds

5-iodo-4-(oxolan-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 106495323
5-iodo-4-(2-methyloxolan-3-yl)sulfanyl-1H-pyrimidin-6-one
CID 107753986
5-iodo-4-pentylsulfanyl-1H-pyrimidin-6-one
CID 107754002
5-iodo-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107754021
5-iodo-4-(2-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754040
5-iodo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754058
4-(3-hydroxybutan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one
CID 107771019
methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
CID 114574110
methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate
CID 114574118
4-(2-hydroxyethylsulfanyl)-5-iodo-1H-pyrimidin-6-one
CID 114578901
4-(3-hydroxy-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one
CID 114578911
4-(4-hydroxybutan-2-ylsulfanyl)-5-iodo-1H-pyrimidin-6-one
CID 114578921

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(3-methoxypropylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(3-methoxypropylsulfanyl)-1H-pyrimidin-6-one (CID 114791264) is 5-iodo-4-(3-methoxypropylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(3-methoxypropylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(3-methoxypropylsulfanyl)-1H-pyrimidin-6-one is COCCCSc1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-(3-methoxypropylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is MLDSUAAOKNIHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2O2S/c1-13-3-2-4-14-8-6(9)7(12)10-5-11-8/h5H,2-4H2,1H3,(H,10,11,12).
What are the key properties of 5-iodo-4-(3-methoxypropylsulfanyl)-1H-pyrimidin-6-one?
5-iodo-4-(3-methoxypropylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 326.16 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(3-methoxypropylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114791264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).