5-bromo-4-[4-(2-bromoethoxy)piperidin-1-yl]-1H-pyrimidin-6-one

C11H15Br2N3O2 — CID 136972064

IUPAC5-bromo-4-[4-(2-bromoethoxy)piperidin-1-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCC(OCCBr)CC2)c1Br
InChIInChI=1S/C11H15Br2N3O2/c12-3-6-18-8-1-4-16(5-2-8)10-9(13)11(17)15-7-14-10/h7-8H,1-6H2,(H,14,15,17)
InChIKeyTVCHBSIQIOOLHC-UHFFFAOYSA-N
MW381.07 g/mol
LogP1.91
Rot. Bonds4

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

5-bromo-4-[4-(2-bromoethoxy)piperidin-1-yl]-1H-pyrimidin-6-one (PubChem CID 136972064) has the molecular formula C11H15Br2N3O2 and a molecular weight of 381.07 g/mol. Its IUPAC name is 5-bromo-4-[4-(2-bromoethoxy)piperidin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[4-(2-bromoethoxy)piperidin-1-yl]-1H-pyrimidin-6-one
PubChem CID136972064
Molecular FormulaC11H15Br2N3O2
Molecular Weight381.07 g/mol
Exact Mass378.95
IUPAC Name5-bromo-4-[4-(2-bromoethoxy)piperidin-1-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCC(OCCBr)CC2)c1Br
InChIInChI=1S/C11H15Br2N3O2/c12-3-6-18-8-1-4-16(5-2-8)10-9(13)11(17)15-7-14-10/h7-8H,1-6H2,(H,14,15,17)
InChIKeyTVCHBSIQIOOLHC-UHFFFAOYSA-N
XLogP1.91
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.07
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-piperidin-4-yloxy-1H-pyrimidin-6-one
CID 114586283
5-bromo-4-(1-methylpiperidin-4-yl)oxy-1H-pyrimidin-6-one
CID 114676285
5-bromo-4-(3-methoxypiperidin-1-yl)-1H-pyrimidin-6-one
CID 136749179
5-bromo-4-[2-(bromomethyl)-6-methylmorpholin-4-yl]-1H-pyrimidin-6-one
CID 136783262
5-bromo-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1H-pyrimidin-6-one
CID 136825656
5-bromo-4-(4-hydroxypiperidin-1-yl)-1H-pyrimidin-6-one
CID 136957341
5-bromo-4-(2,6-dimethylmorpholin-4-yl)-1H-pyrimidin-6-one
CID 136957368
5-bromo-4-(2-methylmorpholin-4-yl)-1H-pyrimidin-6-one
CID 136957376
5-bromo-4-piperidin-1-yl-1H-pyrimidin-6-one
CID 136957379
5-bromo-4-(4-methoxypiperidin-1-yl)-1H-pyrimidin-6-one
CID 136957476
5-bromo-4-(2-ethylmorpholin-4-yl)-1H-pyrimidin-6-one
CID 136957494
5-bromo-4-(4-ethoxypiperidin-1-yl)-1H-pyrimidin-6-one
CID 136957565

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[4-(2-bromoethoxy)piperidin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[4-(2-bromoethoxy)piperidin-1-yl]-1H-pyrimidin-6-one (CID 136972064) is 5-bromo-4-[4-(2-bromoethoxy)piperidin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[4-(2-bromoethoxy)piperidin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[4-(2-bromoethoxy)piperidin-1-yl]-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCC(OCCBr)CC2)c1Br.
What is the InChIKey of 5-bromo-4-[4-(2-bromoethoxy)piperidin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is TVCHBSIQIOOLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Br2N3O2/c12-3-6-18-8-1-4-16(5-2-8)10-9(13)11(17)15-7-14-10/h7-8H,1-6H2,(H,14,15,17).
What are the key properties of 5-bromo-4-[4-(2-bromoethoxy)piperidin-1-yl]-1H-pyrimidin-6-one?
5-bromo-4-[4-(2-bromoethoxy)piperidin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 381.07 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[4-(2-bromoethoxy)piperidin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136972064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).