5-iodo-4-(3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one

C9H12IN3O — CID 136957575

IUPAC5-iodo-4-(3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one
SMILESCC1CCN(c2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C9H12IN3O/c1-6-2-3-13(4-6)8-7(10)9(14)12-5-11-8/h5-6H,2-4H2,1H3,(H,11,12,14)
InChIKeyCJGKHVILBOFJDK-UHFFFAOYSA-N
MW305.12 g/mol
LogP1.22
Rot. Bonds1

About 5-iodo-4-(3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one

5-iodo-4-(3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one (PubChem CID 136957575) has the molecular formula C9H12IN3O and a molecular weight of 305.12 g/mol. Its IUPAC name is 5-iodo-4-(3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one
PubChem CID136957575
Molecular FormulaC9H12IN3O
Molecular Weight305.12 g/mol
Exact Mass305.00
IUPAC Name5-iodo-4-(3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one
SMILESCC1CCN(c2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C9H12IN3O/c1-6-2-3-13(4-6)8-7(10)9(14)12-5-11-8/h5-6H,2-4H2,1H3,(H,11,12,14)
InChIKeyCJGKHVILBOFJDK-UHFFFAOYSA-N
XLogP1.22
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-4-pyrrolidin-1-yl-1H-pyrimidin-6-one
CID 136367026
4-(3,4-dimethylpyrrolidin-1-yl)-5-fluoro-1H-pyrimidin-6-one
CID 136454964
4-(3,3-dimethylpyrrolidin-1-yl)-5-fluoro-1H-pyrimidin-6-one
CID 136487743
5-iodo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
CID 136956170
4-(3,4-dimethylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136454963
5-Iodo-3-(pyrrolidin-3-ylmethyl)pyrimidin-4-one
CID 66308860
5-Iodo-6-methyl-3-(pyrrolidin-3-ylmethyl)pyrimidin-4-one
CID 66340446
4-(3-amino-4-methylpyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136677208
1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 136689236
4-[cyclobutylmethyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136716230
5-iodo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136734047
4-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136758187

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one (CID 136957575) is 5-iodo-4-(3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one is CC1CCN(c2nc[nH]c(=O)c2I)C1.
What is the InChIKey of 5-iodo-4-(3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is CJGKHVILBOFJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN3O/c1-6-2-3-13(4-6)8-7(10)9(14)12-5-11-8/h5-6H,2-4H2,1H3,(H,11,12,14).
What are the key properties of 5-iodo-4-(3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one?
5-iodo-4-(3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 305.12 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(3-methylpyrrolidin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136957575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).