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

C11H15BrClN3O2 — CID 136972063

IUPAC4-[4-(2-bromoethoxy)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCC(OCCBr)CC2)c1Cl
InChIInChI=1S/C11H15BrClN3O2/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)
InChIKeyLFMFVCMHANSKAX-UHFFFAOYSA-N
MW336.62 g/mol
LogP1.80
Rot. Bonds4

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

4-[4-(2-bromoethoxy)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one (PubChem CID 136972063) has the molecular formula C11H15BrClN3O2 and a molecular weight of 336.62 g/mol. Its IUPAC name is 4-[4-(2-bromoethoxy)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-(2-bromoethoxy)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one
PubChem CID136972063
Molecular FormulaC11H15BrClN3O2
Molecular Weight336.62 g/mol
Exact Mass335.00
IUPAC Name4-[4-(2-bromoethoxy)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCC(OCCBr)CC2)c1Cl
InChIInChI=1S/C11H15BrClN3O2/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)
InChIKeyLFMFVCMHANSKAX-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
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-chloro-4-(1-methylpiperidin-4-yl)oxy-1H-pyrimidin-6-one
CID 114676283
4-[2-(bromomethyl)-6-methylmorpholin-4-yl]-5-chloro-1H-pyrimidin-6-one
CID 136783261
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
4-(3-bromopiperidin-1-yl)-5-chloro-1H-pyrimidin-6-one
CID 136972003
4-(4-bromopiperidin-1-yl)-5-chloro-1H-pyrimidin-6-one
CID 136972015
4-[2-(bromomethyl)morpholin-4-yl]-5-chloro-1H-pyrimidin-6-one
CID 136972039
4-[2-(bromomethyl)-5-methylmorpholin-4-yl]-5-chloro-1H-pyrimidin-6-one
CID 136972045
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-[4-(2-chloroethoxy)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136972066
5-chloro-4-(3-piperidin-4-yloxypropylamino)-1H-pyrimidin-6-one
CID 136978195

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-bromoethoxy)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-(2-bromoethoxy)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one (CID 136972063) is 4-[4-(2-bromoethoxy)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-(2-bromoethoxy)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-(2-bromoethoxy)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCC(OCCBr)CC2)c1Cl.
What is the InChIKey of 4-[4-(2-bromoethoxy)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is LFMFVCMHANSKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClN3O2/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 4-[4-(2-bromoethoxy)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one?
4-[4-(2-bromoethoxy)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 336.62 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-bromoethoxy)piperidin-1-yl]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 136972063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).