methyl 5-iodo-4-oxo-5H-pyrimidine-2-carboxylate

C6H5IN2O3 — CID 77122222

IUPACmethyl 5-iodo-4-oxo-5H-pyrimidine-2-carboxylate
SMILESCOC(=O)C1=NC(=O)C(I)C=N1
InChIInChI=1S/C6H5IN2O3/c1-12-6(11)4-8-2-3(7)5(10)9-4/h2-3H,1H3
InChIKeySOOPIGZGCYNYDQ-UHFFFAOYSA-N
MW280.02 g/mol
LogP-0.03
Rot. Bonds1

About methyl 5-iodo-4-oxo-5H-pyrimidine-2-carboxylate

methyl 5-iodo-4-oxo-5H-pyrimidine-2-carboxylate (PubChem CID 77122222) has the molecular formula C6H5IN2O3 and a molecular weight of 280.02 g/mol. Its IUPAC name is methyl 5-iodo-4-oxo-5H-pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-iodo-4-oxo-5H-pyrimidine-2-carboxylate
PubChem CID77122222
Molecular FormulaC6H5IN2O3
Molecular Weight280.02 g/mol
Exact Mass279.93
IUPAC Namemethyl 5-iodo-4-oxo-5H-pyrimidine-2-carboxylate
SMILESCOC(=O)C1=NC(=O)C(I)C=N1
InChIInChI=1S/C6H5IN2O3/c1-12-6(11)4-8-2-3(7)5(10)9-4/h2-3H,1H3
InChIKeySOOPIGZGCYNYDQ-UHFFFAOYSA-N
XLogP-0.03
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.02
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-methyl-6-oxo-1H-pyrazine-3-carboxylate
CID 12619145
methyl 3-iodo-4-oxocyclohexa-1,5-diene-1-carboxylate
CID 141342979
methyl 3-bromo-6-oxo-3H-pyridine-4-carboxylate
CID 74418441
methyl 3-methyl-3H-azepine-7-carboxylate
CID 134384068
methyl 2-methyl-1,3-thiazole-4-carboxylate
CID 14812829
methyl 2-oxo-1,5-dihydro-1,5-benzodiazepine-4-carboxylate
CID 22424947
methyl 3-bromo-5-methyl-6-oxo-1H-pyridine-2-carboxylate
CID 131508040
methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 67325329
methyl 2-methyl-3-oxo-4-(1,3-thiazol-4-yl)-1H-pyrazole-5-carboxylate
CID 165466179
dimethyl 3,6-dimethoxycyclohexa-1,4-diene-1,2-dicarboxylate
CID 15577366
dimethyl 1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxylate
CID 5358294
dimethyl thiophene-3,4-dicarboxylate
CID 58401193

Frequently Asked Questions

What is the IUPAC name of methyl 5-iodo-4-oxo-5H-pyrimidine-2-carboxylate?
The IUPAC name of methyl 5-iodo-4-oxo-5H-pyrimidine-2-carboxylate (CID 77122222) is methyl 5-iodo-4-oxo-5H-pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 5-iodo-4-oxo-5H-pyrimidine-2-carboxylate?
The canonical SMILES for methyl 5-iodo-4-oxo-5H-pyrimidine-2-carboxylate is COC(=O)C1=NC(=O)C(I)C=N1.
What is the InChIKey of methyl 5-iodo-4-oxo-5H-pyrimidine-2-carboxylate?
The InChIKey is SOOPIGZGCYNYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5IN2O3/c1-12-6(11)4-8-2-3(7)5(10)9-4/h2-3H,1H3.
What are the key properties of methyl 5-iodo-4-oxo-5H-pyrimidine-2-carboxylate?
methyl 5-iodo-4-oxo-5H-pyrimidine-2-carboxylate has a molecular weight of 280.02 g/mol, XLogP of -0.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-iodo-4-oxo-5H-pyrimidine-2-carboxylate is sourced from PubChem (CID 77122222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).