methyl 5-iodo-6-oxo-1H-pyrimidine-2-carboxylate

C6H5IN2O3 — CID 66314718

IUPACmethyl 5-iodo-6-oxo-1H-pyrimidine-2-carboxylate
SMILESCOC(=O)c1ncc(I)c(=O)[nH]1
InChIInChI=1S/C6H5IN2O3/c1-12-6(11)4-8-2-3(7)5(10)9-4/h2H,1H3,(H,8,9,10)
InChIKeyPGBGIIBIWIBTSR-UHFFFAOYSA-N
MW280.02 g/mol
LogP0.16
Rot. Bonds1

About methyl 5-iodo-6-oxo-1H-pyrimidine-2-carboxylate

methyl 5-iodo-6-oxo-1H-pyrimidine-2-carboxylate (PubChem CID 66314718) has the molecular formula C6H5IN2O3 and a molecular weight of 280.02 g/mol. Its IUPAC name is methyl 5-iodo-6-oxo-1H-pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-iodo-6-oxo-1H-pyrimidine-2-carboxylate
PubChem CID66314718
Molecular FormulaC6H5IN2O3
Molecular Weight280.02 g/mol
Exact Mass279.93
IUPAC Namemethyl 5-iodo-6-oxo-1H-pyrimidine-2-carboxylate
SMILESCOC(=O)c1ncc(I)c(=O)[nH]1
InChIInChI=1S/C6H5IN2O3/c1-12-6(11)4-8-2-3(7)5(10)9-4/h2H,1H3,(H,8,9,10)
InChIKeyPGBGIIBIWIBTSR-UHFFFAOYSA-N
XLogP0.16
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.02
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 6-oxo-1,6-dihydropyrimidine-2-carboxylate
CID 66290469
methyl 5-bromo-6-oxo-1H-pyrimidine-2-carboxylate
CID 66314706
Methyl 5-fluoro-4-hydroxypyrimidine-2-carboxylate
CID 129918367
ethyl 6-oxo-1H-pyrimidine-2-carboxylate
CID 54150298
Ethyl 5-bromo-6-oxo-1,6-dihydropyrimidine-2-carboxylate
CID 118598640
methyl 5-methyl-6-oxo-1H-pyrimidine-2-carboxylate
CID 130969162
5-iodo-6-oxo-1H-pyrimidine-2-carboxylic acid
CID 166648433
methyl 5-chloro-6-oxo-1H-pyrimidine-2-carboxylate
CID 172235972
5-iodo-2-(methoxymethyl)-1H-pyrimidin-6-one
CID 66315138
Methyl 2-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)acetate
CID 66342694
methyl 5-hydroxy-6-oxo-1H-pyrimidine-2-carboxylate
CID 130054720
methyl 5-iodo-4-methyl-6-oxo-1H-pyrimidine-2-carboxylate
CID 136256057

Frequently Asked Questions

What is the IUPAC name of methyl 5-iodo-6-oxo-1H-pyrimidine-2-carboxylate?
The IUPAC name of methyl 5-iodo-6-oxo-1H-pyrimidine-2-carboxylate (CID 66314718) is methyl 5-iodo-6-oxo-1H-pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 5-iodo-6-oxo-1H-pyrimidine-2-carboxylate?
The canonical SMILES for methyl 5-iodo-6-oxo-1H-pyrimidine-2-carboxylate is COC(=O)c1ncc(I)c(=O)[nH]1.
What is the InChIKey of methyl 5-iodo-6-oxo-1H-pyrimidine-2-carboxylate?
The InChIKey is PGBGIIBIWIBTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5IN2O3/c1-12-6(11)4-8-2-3(7)5(10)9-4/h2H,1H3,(H,8,9,10).
What are the key properties of methyl 5-iodo-6-oxo-1H-pyrimidine-2-carboxylate?
methyl 5-iodo-6-oxo-1H-pyrimidine-2-carboxylate has a molecular weight of 280.02 g/mol, XLogP of 0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-iodo-6-oxo-1H-pyrimidine-2-carboxylate is sourced from PubChem (CID 66314718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).