5-bromo-4-[(3-chlorocyclohexyl)methylamino]-1H-pyrimidin-6-one

C11H15BrClN3O — CID 136902376

IUPAC5-bromo-4-[(3-chlorocyclohexyl)methylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCCC(Cl)C2)c1Br
InChIInChI=1S/C11H15BrClN3O/c12-9-10(15-6-16-11(9)17)14-5-7-2-1-3-8(13)4-7/h6-8H,1-5H2,(H2,14,15,16,17)
InChIKeyNJPKVIHPJRPRDE-UHFFFAOYSA-N
MW320.62 g/mol
LogP2.74
Rot. Bonds3

About 5-bromo-4-[(3-chlorocyclohexyl)methylamino]-1H-pyrimidin-6-one

5-bromo-4-[(3-chlorocyclohexyl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136902376) has the molecular formula C11H15BrClN3O and a molecular weight of 320.62 g/mol. Its IUPAC name is 5-bromo-4-[(3-chlorocyclohexyl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(3-chlorocyclohexyl)methylamino]-1H-pyrimidin-6-one
PubChem CID136902376
Molecular FormulaC11H15BrClN3O
Molecular Weight320.62 g/mol
Exact Mass319.01
IUPAC Name5-bromo-4-[(3-chlorocyclohexyl)methylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCCC(Cl)C2)c1Br
InChIInChI=1S/C11H15BrClN3O/c12-9-10(15-6-16-11(9)17)14-5-7-2-1-3-8(13)4-7/h6-8H,1-5H2,(H2,14,15,16,17)
InChIKeyNJPKVIHPJRPRDE-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'}

Analyze 5-bromo-4-[(3-chlorocyclohexyl)methylamino]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(3-chlorocyclohexyl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(3-chlorocyclohexyl)methylamino]-1H-pyrimidin-6-one (CID 136902376) is 5-bromo-4-[(3-chlorocyclohexyl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(3-chlorocyclohexyl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(3-chlorocyclohexyl)methylamino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC2CCCC(Cl)C2)c1Br.
What is the InChIKey of 5-bromo-4-[(3-chlorocyclohexyl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is NJPKVIHPJRPRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClN3O/c12-9-10(15-6-16-11(9)17)14-5-7-2-1-3-8(13)4-7/h6-8H,1-5H2,(H2,14,15,16,17).
What are the key properties of 5-bromo-4-[(3-chlorocyclohexyl)methylamino]-1H-pyrimidin-6-one?
5-bromo-4-[(3-chlorocyclohexyl)methylamino]-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-[(3-chlorocyclohexyl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136902376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).