methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate

C10H12IN3O3 — CID 137007535

IUPACmethyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1c1nc[nH]c(=O)c1I
InChIInChI=1S/C10H12IN3O3/c1-17-10(16)6-3-2-4-14(6)8-7(11)9(15)13-5-12-8/h5-6H,2-4H2,1H3,(H,12,13,15)
InChIKeyPWKUSTWSKKZBTI-UHFFFAOYSA-N
MW349.13 g/mol
LogP0.52
Rot. Bonds2

About methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate

methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate (PubChem CID 137007535) has the molecular formula C10H12IN3O3 and a molecular weight of 349.13 g/mol. Its IUPAC name is methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate
PubChem CID137007535
Molecular FormulaC10H12IN3O3
Molecular Weight349.13 g/mol
Exact Mass348.99
IUPAC Namemethyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1c1nc[nH]c(=O)c1I
InChIInChI=1S/C10H12IN3O3/c1-17-10(16)6-3-2-4-14(6)8-7(11)9(15)13-5-12-8/h5-6H,2-4H2,1H3,(H,12,13,15)
InChIKeyPWKUSTWSKKZBTI-UHFFFAOYSA-N
XLogP0.52
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.13
LogP ≤ 50.52
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 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate (CID 137007535) is methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate is COC(=O)C1CCCN1c1nc[nH]c(=O)c1I.
What is the InChIKey of methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate?
The InChIKey is PWKUSTWSKKZBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12IN3O3/c1-17-10(16)6-3-2-4-14(6)8-7(11)9(15)13-5-12-8/h5-6H,2-4H2,1H3,(H,12,13,15).
What are the key properties of methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate?
methyl 1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate has a molecular weight of 349.13 g/mol, XLogP of 0.52, 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)pyrrolidine-2-carboxylate is sourced from PubChem (CID 137007535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).