methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate

C9H11IN2O3S — CID 114574118

IUPACmethyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H11IN2O3S/c1-5(9(14)15-2)3-16-8-6(10)7(13)11-4-12-8/h4-5H,3H2,1-2H3,(H,11,12,13)
InChIKeyFKVTXJUQSAYNKM-UHFFFAOYSA-N
MW354.17 g/mol
LogP1.28
Rot. Bonds4

About methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate

methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate (PubChem CID 114574118) has the molecular formula C9H11IN2O3S and a molecular weight of 354.17 g/mol. Its IUPAC name is methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate
PubChem CID114574118
Molecular FormulaC9H11IN2O3S
Molecular Weight354.17 g/mol
Exact Mass353.95
IUPAC Namemethyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H11IN2O3S/c1-5(9(14)15-2)3-16-8-6(10)7(13)11-4-12-8/h4-5H,3H2,1-2H3,(H,11,12,13)
InChIKeyFKVTXJUQSAYNKM-UHFFFAOYSA-N
XLogP1.28
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 51.28
H-Bond Donors ≤ 51
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 methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate (CID 114574118) is methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate is COC(=O)C(C)CSc1nc[nH]c(=O)c1I.
What is the InChIKey of methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate?
The InChIKey is FKVTXJUQSAYNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN2O3S/c1-5(9(14)15-2)3-16-8-6(10)7(13)11-4-12-8/h4-5H,3H2,1-2H3,(H,11,12,13).
What are the key properties of methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate?
methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate has a molecular weight of 354.17 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 114574118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).