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

C9H11BrClN3O — CID 136971770

IUPAC5-bromo-4-(4-chloropiperidin-1-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCC(Cl)CC2)c1Br
InChIInChI=1S/C9H11BrClN3O/c10-7-8(12-5-13-9(7)15)14-3-1-6(11)2-4-14/h5-6H,1-4H2,(H,12,13,15)
InChIKeyJNZBNQSBZLOXQO-UHFFFAOYSA-N
MW292.56 g/mol
LogP1.74
Rot. Bonds1

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

5-bromo-4-(4-chloropiperidin-1-yl)-1H-pyrimidin-6-one (PubChem CID 136971770) has the molecular formula C9H11BrClN3O and a molecular weight of 292.56 g/mol. Its IUPAC name is 5-bromo-4-(4-chloropiperidin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(4-chloropiperidin-1-yl)-1H-pyrimidin-6-one
PubChem CID136971770
Molecular FormulaC9H11BrClN3O
Molecular Weight292.56 g/mol
Exact Mass290.98
IUPAC Name5-bromo-4-(4-chloropiperidin-1-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCC(Cl)CC2)c1Br
InChIInChI=1S/C9H11BrClN3O/c10-7-8(12-5-13-9(7)15)14-3-1-6(11)2-4-14/h5-6H,1-4H2,(H,12,13,15)
InChIKeyJNZBNQSBZLOXQO-UHFFFAOYSA-N
XLogP1.74
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.56
LogP ≤ 51.74
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

5-bromo-4-(3-chloro-4-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136749171
5-bromo-4-(6-chlorohexylamino)-1H-pyrimidin-6-one
CID 136755789
5-bromo-4-(5-chloropentylamino)-1H-pyrimidin-6-one
CID 136759227
5-bromo-4-[4-(1-chloroethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136772456
5-bromo-4-(4-chlorobutylamino)-1H-pyrimidin-6-one
CID 136772481
5-bromo-4-[3-chloropropyl(cyclobutyl)amino]-1H-pyrimidin-6-one
CID 136827325
5-bromo-4-[5-chloropentyl(methyl)amino]-1H-pyrimidin-6-one
CID 136829849
5-bromo-4-[(2-chlorocyclohexyl)-methylamino]-1H-pyrimidin-6-one
CID 136859490
5-bromo-4-(4-chloropentylamino)-1H-pyrimidin-6-one
CID 136902372
5-bromo-4-piperidin-1-yl-1H-pyrimidin-6-one
CID 136957379
5-bromo-4-(2-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 136970678
5-chloro-4-(4-chloropiperidin-1-yl)-1H-pyrimidin-6-one
CID 136971769

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(4-chloropiperidin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(4-chloropiperidin-1-yl)-1H-pyrimidin-6-one (CID 136971770) is 5-bromo-4-(4-chloropiperidin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(4-chloropiperidin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(4-chloropiperidin-1-yl)-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCC(Cl)CC2)c1Br.
What is the InChIKey of 5-bromo-4-(4-chloropiperidin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is JNZBNQSBZLOXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClN3O/c10-7-8(12-5-13-9(7)15)14-3-1-6(11)2-4-14/h5-6H,1-4H2,(H,12,13,15).
What are the key properties of 5-bromo-4-(4-chloropiperidin-1-yl)-1H-pyrimidin-6-one?
5-bromo-4-(4-chloropiperidin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 292.56 g/mol, XLogP of 1.74, 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-chloropiperidin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136971770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).