5-bromo-4-(4-bromopiperidin-1-yl)-1H-pyrimidin-6-one

C9H11Br2N3O — CID 136972016

IUPAC5-bromo-4-(4-bromopiperidin-1-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCC(Br)CC2)c1Br
InChIInChI=1S/C9H11Br2N3O/c10-6-1-3-14(4-2-6)8-7(11)9(15)13-5-12-8/h5-6H,1-4H2,(H,12,13,15)
InChIKeyBJULJHQXEPTNBW-UHFFFAOYSA-N
MW337.02 g/mol
LogP1.90
Rot. Bonds1

About 5-bromo-4-(4-bromopiperidin-1-yl)-1H-pyrimidin-6-one

5-bromo-4-(4-bromopiperidin-1-yl)-1H-pyrimidin-6-one (PubChem CID 136972016) has the molecular formula C9H11Br2N3O and a molecular weight of 337.02 g/mol. Its IUPAC name is 5-bromo-4-(4-bromopiperidin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(4-bromopiperidin-1-yl)-1H-pyrimidin-6-one
PubChem CID136972016
Molecular FormulaC9H11Br2N3O
Molecular Weight337.02 g/mol
Exact Mass334.93
IUPAC Name5-bromo-4-(4-bromopiperidin-1-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCC(Br)CC2)c1Br
InChIInChI=1S/C9H11Br2N3O/c10-6-1-3-14(4-2-6)8-7(11)9(15)13-5-12-8/h5-6H,1-4H2,(H,12,13,15)
InChIKeyBJULJHQXEPTNBW-UHFFFAOYSA-N
XLogP1.90
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.02
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-bromo-2-piperidin-1-yl-1H-pyrimidin-6-one
CID 136159812
5-bromo-4-(3-bromo-4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136749174
4-(3-bromo-4-methylpiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136749175
5-bromo-4-[4-(1-bromoethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136772459
4-[4-(1-bromoethyl)piperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136772460
5-bromo-4-[3-bromopropyl(cyclobutyl)amino]-1H-pyrimidin-6-one
CID 136827322
5-bromo-4-[2-bromoethyl(cyclobutyl)amino]-1H-pyrimidin-6-one
CID 136827328
5-bromo-4-[5-bromopentyl(methyl)amino]-1H-pyrimidin-6-one
CID 136829846
5-bromo-4-[(2-bromocyclohexyl)-methylamino]-1H-pyrimidin-6-one
CID 136859487
4-[(3R)-3-aminopiperidin-1-yl]-5-bromo-1H-pyrimidin-6-one
CID 136873264
5-bromo-4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1H-pyrimidin-6-one
CID 136878590
5-bromo-4-[(1-methylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 136956058

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(4-bromopiperidin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(4-bromopiperidin-1-yl)-1H-pyrimidin-6-one (CID 136972016) is 5-bromo-4-(4-bromopiperidin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(4-bromopiperidin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(4-bromopiperidin-1-yl)-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCC(Br)CC2)c1Br.
What is the InChIKey of 5-bromo-4-(4-bromopiperidin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is BJULJHQXEPTNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Br2N3O/c10-6-1-3-14(4-2-6)8-7(11)9(15)13-5-12-8/h5-6H,1-4H2,(H,12,13,15).
What are the key properties of 5-bromo-4-(4-bromopiperidin-1-yl)-1H-pyrimidin-6-one?
5-bromo-4-(4-bromopiperidin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 337.02 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(4-bromopiperidin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136972016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).