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

C14H23N3O — CID 62564451

IUPAC3-[2-(cyclohexylmethylamino)ethyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CCNCC2CCCCC2)cn1
InChIInChI=1S/C14H23N3O/c1-12-9-14(18)17(11-16-12)8-7-15-10-13-5-3-2-4-6-13/h9,11,13,15H,2-8,10H2,1H3
InChIKeyGFPHJWDDZDYNJQ-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.72
Rot. Bonds5

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

3-[2-(cyclohexylmethylamino)ethyl]-6-methylpyrimidin-4-one (PubChem CID 62564451) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 3-[2-(cyclohexylmethylamino)ethyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(cyclohexylmethylamino)ethyl]-6-methylpyrimidin-4-one
PubChem CID62564451
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name3-[2-(cyclohexylmethylamino)ethyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(CCNCC2CCCCC2)cn1
InChIInChI=1S/C14H23N3O/c1-12-9-14(18)17(11-16-12)8-7-15-10-13-5-3-2-4-6-13/h9,11,13,15H,2-8,10H2,1H3
InChIKeyGFPHJWDDZDYNJQ-UHFFFAOYSA-N
XLogP1.72
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexylmethylamino)ethyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(cyclohexylmethylamino)ethyl]-6-methylpyrimidin-4-one (CID 62564451) is 3-[2-(cyclohexylmethylamino)ethyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(cyclohexylmethylamino)ethyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(cyclohexylmethylamino)ethyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(CCNCC2CCCCC2)cn1.
What is the InChIKey of 3-[2-(cyclohexylmethylamino)ethyl]-6-methylpyrimidin-4-one?
The InChIKey is GFPHJWDDZDYNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-12-9-14(18)17(11-16-12)8-7-15-10-13-5-3-2-4-6-13/h9,11,13,15H,2-8,10H2,1H3.
What are the key properties of 3-[2-(cyclohexylmethylamino)ethyl]-6-methylpyrimidin-4-one?
3-[2-(cyclohexylmethylamino)ethyl]-6-methylpyrimidin-4-one has a molecular weight of 249.36 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexylmethylamino)ethyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 62564451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).