methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate

C11H14IN3O3 — CID 136989695

IUPACmethyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(c2nc[nH]c(=O)c2I)CC1C
InChIInChI=1S/C11H14IN3O3/c1-6-3-15(4-7(6)11(17)18-2)9-8(12)10(16)14-5-13-9/h5-7H,3-4H2,1-2H3,(H,13,14,16)
InChIKeyDADWHOSIUUFSFI-UHFFFAOYSA-N
MW363.16 g/mol
LogP0.62
Rot. Bonds2

About methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate

methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate (PubChem CID 136989695) has the molecular formula C11H14IN3O3 and a molecular weight of 363.16 g/mol. Its IUPAC name is methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate
PubChem CID136989695
Molecular FormulaC11H14IN3O3
Molecular Weight363.16 g/mol
Exact Mass363.01
IUPAC Namemethyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(c2nc[nH]c(=O)c2I)CC1C
InChIInChI=1S/C11H14IN3O3/c1-6-3-15(4-7(6)11(17)18-2)9-8(12)10(16)14-5-13-9/h5-7H,3-4H2,1-2H3,(H,13,14,16)
InChIKeyDADWHOSIUUFSFI-UHFFFAOYSA-N
XLogP0.62
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.16
LogP ≤ 50.62
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

(3S,4S)-4-methyl-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136689837
methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidine-4-carboxylate
CID 136954296
5-iodo-4-[3-(methoxymethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136957942
4-methyl-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136958916
methyl 1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate
CID 136989696
methyl 4-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoate
CID 137007611
methyl 3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoate
CID 137007664
methyl 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate
CID 137007679
methyl 4-methyl-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate
CID 137007680
methyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate
CID 137007685
methyl 1-(5-amino-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate
CID 137007686
methyl 1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylate
CID 137007687

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate (CID 136989695) is methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate is COC(=O)C1CN(c2nc[nH]c(=O)c2I)CC1C.
What is the InChIKey of methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate?
The InChIKey is DADWHOSIUUFSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14IN3O3/c1-6-3-15(4-7(6)11(17)18-2)9-8(12)10(16)14-5-13-9/h5-7H,3-4H2,1-2H3,(H,13,14,16).
What are the key properties of methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate?
methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate has a molecular weight of 363.16 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 136989695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).