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

C7H7IN2O3S — CID 114791103

IUPACmethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc[nH]c(=O)c1I
InChIInChI=1S/C7H7IN2O3S/c1-13-4(11)2-14-7-5(8)6(12)9-3-10-7/h3H,2H2,1H3,(H,9,10,12)
InChIKeyIJYVMVZFAKFMMJ-UHFFFAOYSA-N
MW326.12 g/mol
LogP0.64
Rot. Bonds3

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

methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate (PubChem CID 114791103) has the molecular formula C7H7IN2O3S and a molecular weight of 326.12 g/mol. Its IUPAC name is methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate
PubChem CID114791103
Molecular FormulaC7H7IN2O3S
Molecular Weight326.12 g/mol
Exact Mass325.92
IUPAC Namemethyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc[nH]c(=O)c1I
InChIInChI=1S/C7H7IN2O3S/c1-13-4(11)2-14-7-5(8)6(12)9-3-10-7/h3H,2H2,1H3,(H,9,10,12)
InChIKeyIJYVMVZFAKFMMJ-UHFFFAOYSA-N
XLogP0.64
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.12
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573945
5-iodo-4-pentylsulfanyl-1H-pyrimidin-6-one
CID 107754002
methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoate
CID 137007656
methyl 3-[ethyl-(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 137007573
methyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoate
CID 114574111
2-acetamido-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 107768367
(2R)-2-acetamido-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 107775172
2-[5-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]tetrazol-1-yl]acetic acid
CID 114574091
methyl 2-(7H-purin-2-ylsulfanyl)acetate
CID 67767931
5-iodo-4-(oxolan-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 106495323
4-bromo-5-iodo-1H-pyrimidin-6-one
CID 136757882
methyl 2-[[3-(dihydroxyamino)-2-pyridinyl]sulfanyl]acetate
CID 163170012

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate (CID 114791103) is methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate is COC(=O)CSc1nc[nH]c(=O)c1I.
What is the InChIKey of methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate?
The InChIKey is IJYVMVZFAKFMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7IN2O3S/c1-13-4(11)2-14-7-5(8)6(12)9-3-10-7/h3H,2H2,1H3,(H,9,10,12).
What are the key properties of methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate?
methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate has a molecular weight of 326.12 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate is sourced from PubChem (CID 114791103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).