5-bromo-3-[2-(cyclohexylmethylamino)ethyl]-6-methylpyrimidin-4-one

C14H22BrN3O — CID 66309209

IUPAC5-bromo-3-[2-(cyclohexylmethylamino)ethyl]-6-methylpyrimidin-4-one
SMILESCc1ncn(CCNCC2CCCCC2)c(=O)c1Br
InChIInChI=1S/C14H22BrN3O/c1-11-13(15)14(19)18(10-17-11)8-7-16-9-12-5-3-2-4-6-12/h10,12,16H,2-9H2,1H3
InChIKeyBYTARABWWBYNHI-UHFFFAOYSA-N
MW328.25 g/mol
LogP2.48
Rot. Bonds5

About 5-bromo-3-[2-(cyclohexylmethylamino)ethyl]-6-methylpyrimidin-4-one

5-bromo-3-[2-(cyclohexylmethylamino)ethyl]-6-methylpyrimidin-4-one (PubChem CID 66309209) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is 5-bromo-3-[2-(cyclohexylmethylamino)ethyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(cyclohexylmethylamino)ethyl]-6-methylpyrimidin-4-one
PubChem CID66309209
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC Name5-bromo-3-[2-(cyclohexylmethylamino)ethyl]-6-methylpyrimidin-4-one
SMILESCc1ncn(CCNCC2CCCCC2)c(=O)c1Br
InChIInChI=1S/C14H22BrN3O/c1-11-13(15)14(19)18(10-17-11)8-7-16-9-12-5-3-2-4-6-12/h10,12,16H,2-9H2,1H3
InChIKeyBYTARABWWBYNHI-UHFFFAOYSA-N
XLogP2.48
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-3-[2-(cyclohexylmethylamino)ethyl]-6-methylpyrimidin-4-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-3-[2-(cyclohexylmethylamino)ethyl]-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(cyclohexylmethylamino)ethyl]-6-methylpyrimidin-4-one (CID 66309209) is 5-bromo-3-[2-(cyclohexylmethylamino)ethyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(cyclohexylmethylamino)ethyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(cyclohexylmethylamino)ethyl]-6-methylpyrimidin-4-one is Cc1ncn(CCNCC2CCCCC2)c(=O)c1Br.
What is the InChIKey of 5-bromo-3-[2-(cyclohexylmethylamino)ethyl]-6-methylpyrimidin-4-one?
The InChIKey is BYTARABWWBYNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c1-11-13(15)14(19)18(10-17-11)8-7-16-9-12-5-3-2-4-6-12/h10,12,16H,2-9H2,1H3.
What are the key properties of 5-bromo-3-[2-(cyclohexylmethylamino)ethyl]-6-methylpyrimidin-4-one?
5-bromo-3-[2-(cyclohexylmethylamino)ethyl]-6-methylpyrimidin-4-one has a molecular weight of 328.25 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(cyclohexylmethylamino)ethyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 66309209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).