5-bromo-4-[[2-(chloromethyl)cyclohexyl]amino]-1H-pyrimidin-6-one

C11H15BrClN3O — CID 136747501

IUPAC5-bromo-4-[[2-(chloromethyl)cyclohexyl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CCCCC2CCl)c1Br
InChIInChI=1S/C11H15BrClN3O/c12-9-10(14-6-15-11(9)17)16-8-4-2-1-3-7(8)5-13/h6-8H,1-5H2,(H2,14,15,16,17)
InChIKeyGLIBBVLWEWSZJQ-UHFFFAOYSA-N
MW320.62 g/mol
LogP2.74
Rot. Bonds3

About 5-bromo-4-[[2-(chloromethyl)cyclohexyl]amino]-1H-pyrimidin-6-one

5-bromo-4-[[2-(chloromethyl)cyclohexyl]amino]-1H-pyrimidin-6-one (PubChem CID 136747501) has the molecular formula C11H15BrClN3O and a molecular weight of 320.62 g/mol. Its IUPAC name is 5-bromo-4-[[2-(chloromethyl)cyclohexyl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[[2-(chloromethyl)cyclohexyl]amino]-1H-pyrimidin-6-one
PubChem CID136747501
Molecular FormulaC11H15BrClN3O
Molecular Weight320.62 g/mol
Exact Mass319.01
IUPAC Name5-bromo-4-[[2-(chloromethyl)cyclohexyl]amino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NC2CCCCC2CCl)c1Br
InChIInChI=1S/C11H15BrClN3O/c12-9-10(14-6-15-11(9)17)16-8-4-2-1-3-7(8)5-13/h6-8H,1-5H2,(H2,14,15,16,17)
InChIKeyGLIBBVLWEWSZJQ-UHFFFAOYSA-N
XLogP2.74
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.62
LogP ≤ 52.74
H-Bond Donors ≤ 52
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-[2-(2-chloroethyl)pentylamino]-1H-pyrimidin-6-one
CID 136704116
5-bromo-4-[[2-(chloromethyl)cyclopentyl]amino]-1H-pyrimidin-6-one
CID 136747497
5-chloro-4-[[2-(chloromethyl)cyclohexyl]amino]-1H-pyrimidin-6-one
CID 136747500
4-[[2-(chloromethyl)cyclohexyl]amino]-5-iodo-1H-pyrimidin-6-one
CID 136747502
5-bromo-4-(6-chlorohexylamino)-1H-pyrimidin-6-one
CID 136755789
5-bromo-4-[(2-chloro-3-ethylpentyl)amino]-1H-pyrimidin-6-one
CID 136817748
5-bromo-4-[(4-methylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136825671
5-bromo-4-[(1-chloro-4-methylpentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136848618
5-bromo-4-[(5-chloro-4-methylpentyl)amino]-1H-pyrimidin-6-one
CID 136901092
5-bromo-4-[(3-chlorocyclopentyl)methylamino]-1H-pyrimidin-6-one
CID 136902369
5-bromo-4-[(3-chlorocyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136902376
5-bromo-4-[(4-chlorocyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136902380

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[[2-(chloromethyl)cyclohexyl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[[2-(chloromethyl)cyclohexyl]amino]-1H-pyrimidin-6-one (CID 136747501) is 5-bromo-4-[[2-(chloromethyl)cyclohexyl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[[2-(chloromethyl)cyclohexyl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[[2-(chloromethyl)cyclohexyl]amino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NC2CCCCC2CCl)c1Br.
What is the InChIKey of 5-bromo-4-[[2-(chloromethyl)cyclohexyl]amino]-1H-pyrimidin-6-one?
The InChIKey is GLIBBVLWEWSZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClN3O/c12-9-10(14-6-15-11(9)17)16-8-4-2-1-3-7(8)5-13/h6-8H,1-5H2,(H2,14,15,16,17).
What are the key properties of 5-bromo-4-[[2-(chloromethyl)cyclohexyl]amino]-1H-pyrimidin-6-one?
5-bromo-4-[[2-(chloromethyl)cyclohexyl]amino]-1H-pyrimidin-6-one has a molecular weight of 320.62 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[[2-(chloromethyl)cyclohexyl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136747501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).