4-[2-(2-bromoethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one

C11H15BrIN3O — CID 136971959

IUPAC4-[2-(2-bromoethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCCC2CCBr)c1I
InChIInChI=1S/C11H15BrIN3O/c12-5-4-8-3-1-2-6-16(8)10-9(13)11(17)15-7-14-10/h7-8H,1-6H2,(H,14,15,17)
InChIKeyZXDRNBFFBRYEED-UHFFFAOYSA-N
MW412.07 g/mol
LogP2.52
Rot. Bonds3

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

4-[2-(2-bromoethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136971959) has the molecular formula C11H15BrIN3O and a molecular weight of 412.07 g/mol. Its IUPAC name is 4-[2-(2-bromoethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(2-bromoethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
PubChem CID136971959
Molecular FormulaC11H15BrIN3O
Molecular Weight412.07 g/mol
Exact Mass410.94
IUPAC Name4-[2-(2-bromoethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCCC2CCBr)c1I
InChIInChI=1S/C11H15BrIN3O/c12-5-4-8-3-1-2-6-16(8)10-9(13)11(17)15-7-14-10/h7-8H,1-6H2,(H,14,15,17)
InChIKeyZXDRNBFFBRYEED-UHFFFAOYSA-N
XLogP2.52
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.07
LogP ≤ 52.52
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-(2-bromoethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(2-bromoethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one (CID 136971959) is 4-[2-(2-bromoethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(2-bromoethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(2-bromoethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCCCC2CCBr)c1I.
What is the InChIKey of 4-[2-(2-bromoethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is ZXDRNBFFBRYEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrIN3O/c12-5-4-8-3-1-2-6-16(8)10-9(13)11(17)15-7-14-10/h7-8H,1-6H2,(H,14,15,17).
What are the key properties of 4-[2-(2-bromoethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one?
4-[2-(2-bromoethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 412.07 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bromoethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136971959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).