4-[2-(bromomethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one

C9H11BrIN3O — CID 136971976

IUPAC4-[2-(bromomethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCC2CBr)c1I
InChIInChI=1S/C9H11BrIN3O/c10-4-6-2-1-3-14(6)8-7(11)9(15)13-5-12-8/h5-6H,1-4H2,(H,12,13,15)
InChIKeyVFSFYEWHNNXZAH-UHFFFAOYSA-N
MW384.02 g/mol
LogP1.74
Rot. Bonds2

About 4-[2-(bromomethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one

4-[2-(bromomethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136971976) has the molecular formula C9H11BrIN3O and a molecular weight of 384.02 g/mol. Its IUPAC name is 4-[2-(bromomethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(bromomethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
PubChem CID136971976
Molecular FormulaC9H11BrIN3O
Molecular Weight384.02 g/mol
Exact Mass382.91
IUPAC Name4-[2-(bromomethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCC2CBr)c1I
InChIInChI=1S/C9H11BrIN3O/c10-4-6-2-1-3-14(6)8-7(11)9(15)13-5-12-8/h5-6H,1-4H2,(H,12,13,15)
InChIKeyVFSFYEWHNNXZAH-UHFFFAOYSA-N
XLogP1.74
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.02
LogP ≤ 51.74
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(bromomethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one (CID 136971976) is 4-[2-(bromomethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(bromomethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(bromomethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCCC2CBr)c1I.
What is the InChIKey of 4-[2-(bromomethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is VFSFYEWHNNXZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrIN3O/c10-4-6-2-1-3-14(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-[2-(bromomethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
4-[2-(bromomethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 384.02 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)pyrrolidin-1-yl]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136971976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).