4-[3-(chloromethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one

C9H11ClIN3O — CID 136971835

IUPAC4-[3-(chloromethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCC(CCl)C2)c1I
InChIInChI=1S/C9H11ClIN3O/c10-3-6-1-2-14(4-6)8-7(11)9(15)13-5-12-8/h5-6H,1-4H2,(H,12,13,15)
InChIKeyFGZFPKKXQXFZKR-UHFFFAOYSA-N
MW339.56 g/mol
LogP1.44
Rot. Bonds2

About 4-[3-(chloromethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one

4-[3-(chloromethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136971835) has the molecular formula C9H11ClIN3O and a molecular weight of 339.56 g/mol. Its IUPAC name is 4-[3-(chloromethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-(chloromethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
PubChem CID136971835
Molecular FormulaC9H11ClIN3O
Molecular Weight339.56 g/mol
Exact Mass338.96
IUPAC Name4-[3-(chloromethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCC(CCl)C2)c1I
InChIInChI=1S/C9H11ClIN3O/c10-3-6-1-2-14(4-6)8-7(11)9(15)13-5-12-8/h5-6H,1-4H2,(H,12,13,15)
InChIKeyFGZFPKKXQXFZKR-UHFFFAOYSA-N
XLogP1.44
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.56
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 137012742
4-[4-(bromomethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136971982
4-(3-hydroxypyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136957758
4-[3-(2-bromoethyl)pyrrolidin-1-yl]-5-chloro-1H-pyrimidin-6-one
CID 137012740
5-iodo-4-(3-propan-2-ylpyrrolidin-1-yl)-1H-pyrimidin-6-one
CID 136958087
4-(3-amino-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136978258
5-chloro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136979644
5-iodo-4-[3-(propylaminomethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 137007988
4-(4-tert-butylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136957733
5-iodo-4-piperazin-1-yl-1H-pyrimidin-6-one
CID 136957743
5-chloro-4-[3-(methylaminomethyl)pyrrolidin-1-yl]-1H-pyrimidin-6-one
CID 136978058
4-(4-cyclopentylpiperazin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136954302

Frequently Asked Questions

What is the IUPAC name of 4-[3-(chloromethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-(chloromethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one (CID 136971835) is 4-[3-(chloromethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-(chloromethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-(chloromethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCC(CCl)C2)c1I.
What is the InChIKey of 4-[3-(chloromethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is FGZFPKKXQXFZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClIN3O/c10-3-6-1-2-14(4-6)8-7(11)9(15)13-5-12-8/h5-6H,1-4H2,(H,12,13,15).
What are the key properties of 4-[3-(chloromethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
4-[3-(chloromethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 339.56 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(chloromethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136971835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).