5-bromo-4-[(2-chlorocyclohexyl)-methylamino]-1H-pyrimidin-6-one

C11H15BrClN3O — CID 136859490

IUPAC5-bromo-4-[(2-chlorocyclohexyl)-methylamino]-1H-pyrimidin-6-one
SMILESCN(c1nc[nH]c(=O)c1Br)C1CCCCC1Cl
InChIInChI=1S/C11H15BrClN3O/c1-16(8-5-3-2-4-7(8)13)10-9(12)11(17)15-6-14-10/h6-8H,2-5H2,1H3,(H,14,15,17)
InChIKeyWSVJVHMCWDZPJD-UHFFFAOYSA-N
MW320.62 g/mol
LogP2.52
Rot. Bonds2

About 5-bromo-4-[(2-chlorocyclohexyl)-methylamino]-1H-pyrimidin-6-one

5-bromo-4-[(2-chlorocyclohexyl)-methylamino]-1H-pyrimidin-6-one (PubChem CID 136859490) has the molecular formula C11H15BrClN3O and a molecular weight of 320.62 g/mol. Its IUPAC name is 5-bromo-4-[(2-chlorocyclohexyl)-methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(2-chlorocyclohexyl)-methylamino]-1H-pyrimidin-6-one
PubChem CID136859490
Molecular FormulaC11H15BrClN3O
Molecular Weight320.62 g/mol
Exact Mass319.01
IUPAC Name5-bromo-4-[(2-chlorocyclohexyl)-methylamino]-1H-pyrimidin-6-one
SMILESCN(c1nc[nH]c(=O)c1Br)C1CCCCC1Cl
InChIInChI=1S/C11H15BrClN3O/c1-16(8-5-3-2-4-7(8)13)10-9(12)11(17)15-6-14-10/h6-8H,2-5H2,1H3,(H,14,15,17)
InChIKeyWSVJVHMCWDZPJD-UHFFFAOYSA-N
XLogP2.52
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.62
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-bromo-4-[(2-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

Related Compounds

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-[5-chloropentyl(methyl)amino]-1H-pyrimidin-6-one
CID 136829849
4-[(2-bromocyclohexyl)-methylamino]-5-chloro-1H-pyrimidin-6-one
CID 136859486
5-chloro-4-[(2-chlorocyclohexyl)-methylamino]-1H-pyrimidin-6-one
CID 136859489
4-[(2-chlorocyclohexyl)-methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136859491
5-bromo-4-(4-chloropentylamino)-1H-pyrimidin-6-one
CID 136902372
5-bromo-4-[cyclohexyl(methyl)amino]-1H-pyrimidin-6-one
CID 136970665
5-bromo-4-(4-chloropiperidin-1-yl)-1H-pyrimidin-6-one
CID 136971770
5-bromo-4-[3-chloropropyl(propan-2-yl)amino]-1H-pyrimidin-6-one
CID 136971773
5-bromo-4-[2-chloroethyl(cyclopentyl)amino]-1H-pyrimidin-6-one
CID 136971779
5-bromo-4-[2-chloroethyl(cyclohexyl)amino]-1H-pyrimidin-6-one
CID 136971782

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(2-chlorocyclohexyl)-methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(2-chlorocyclohexyl)-methylamino]-1H-pyrimidin-6-one (CID 136859490) is 5-bromo-4-[(2-chlorocyclohexyl)-methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(2-chlorocyclohexyl)-methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(2-chlorocyclohexyl)-methylamino]-1H-pyrimidin-6-one is CN(c1nc[nH]c(=O)c1Br)C1CCCCC1Cl.
What is the InChIKey of 5-bromo-4-[(2-chlorocyclohexyl)-methylamino]-1H-pyrimidin-6-one?
The InChIKey is WSVJVHMCWDZPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClN3O/c1-16(8-5-3-2-4-7(8)13)10-9(12)11(17)15-6-14-10/h6-8H,2-5H2,1H3,(H,14,15,17).
What are the key properties of 5-bromo-4-[(2-chlorocyclohexyl)-methylamino]-1H-pyrimidin-6-one?
5-bromo-4-[(2-chlorocyclohexyl)-methylamino]-1H-pyrimidin-6-one has a molecular weight of 320.62 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(2-chlorocyclohexyl)-methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136859490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).