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

C11H15BrClN3O2 — CID 136972066

IUPAC5-bromo-4-[4-(2-chloroethoxy)piperidin-1-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCC(OCCCl)CC2)c1Br
InChIInChI=1S/C11H15BrClN3O2/c12-9-10(14-7-15-11(9)17)16-4-1-8(2-5-16)18-6-3-13/h7-8H,1-6H2,(H,14,15,17)
InChIKeyVZJOBFGTTVDDJL-UHFFFAOYSA-N
MW336.62 g/mol
LogP1.76
Rot. Bonds4

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

5-bromo-4-[4-(2-chloroethoxy)piperidin-1-yl]-1H-pyrimidin-6-one (PubChem CID 136972066) has the molecular formula C11H15BrClN3O2 and a molecular weight of 336.62 g/mol. Its IUPAC name is 5-bromo-4-[4-(2-chloroethoxy)piperidin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[4-(2-chloroethoxy)piperidin-1-yl]-1H-pyrimidin-6-one
PubChem CID136972066
Molecular FormulaC11H15BrClN3O2
Molecular Weight336.62 g/mol
Exact Mass335.00
IUPAC Name5-bromo-4-[4-(2-chloroethoxy)piperidin-1-yl]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCC(OCCCl)CC2)c1Br
InChIInChI=1S/C11H15BrClN3O2/c12-9-10(14-7-15-11(9)17)16-4-1-8(2-5-16)18-6-3-13/h7-8H,1-6H2,(H,14,15,17)
InChIKeyVZJOBFGTTVDDJL-UHFFFAOYSA-N
XLogP1.76
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.62
LogP ≤ 51.76
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-[3-(2-chloroethoxy)propylamino]-1H-pyrimidin-6-one
CID 136730520
5-bromo-4-[2-(chloromethyl)-6-methylmorpholin-4-yl]-1H-pyrimidin-6-one
CID 136783259
5-bromo-4-(4-methoxypiperidin-1-yl)-1H-pyrimidin-6-one
CID 136957476
5-bromo-4-(4-ethoxypiperidin-1-yl)-1H-pyrimidin-6-one
CID 136957565
5-bromo-4-(4-chloropiperidin-1-yl)-1H-pyrimidin-6-one
CID 136971770
5-bromo-4-[2-(chloromethyl)morpholin-4-yl]-1H-pyrimidin-6-one
CID 136972043
5-bromo-4-[2-(chloromethyl)-5-methylmorpholin-4-yl]-1H-pyrimidin-6-one
CID 136972049
4-[4-(2-bromoethoxy)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one
CID 136972063
5-bromo-4-[4-(2-bromoethoxy)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136972064
5-chloro-4-[4-(2-chloroethoxy)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136972065
5-bromo-4-(3-piperidin-4-yloxypropylamino)-1H-pyrimidin-6-one
CID 136978192
4-[4-(3-aminopropoxy)piperidin-1-yl]-5-bromo-1H-pyrimidin-6-one
CID 136978743

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[4-(2-chloroethoxy)piperidin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[4-(2-chloroethoxy)piperidin-1-yl]-1H-pyrimidin-6-one (CID 136972066) is 5-bromo-4-[4-(2-chloroethoxy)piperidin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[4-(2-chloroethoxy)piperidin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[4-(2-chloroethoxy)piperidin-1-yl]-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCC(OCCCl)CC2)c1Br.
What is the InChIKey of 5-bromo-4-[4-(2-chloroethoxy)piperidin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is VZJOBFGTTVDDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClN3O2/c12-9-10(14-7-15-11(9)17)16-4-1-8(2-5-16)18-6-3-13/h7-8H,1-6H2,(H,14,15,17).
What are the key properties of 5-bromo-4-[4-(2-chloroethoxy)piperidin-1-yl]-1H-pyrimidin-6-one?
5-bromo-4-[4-(2-chloroethoxy)piperidin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 336.62 g/mol, XLogP of 1.76, 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-chloroethoxy)piperidin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136972066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).