3-[2-(cyclohexylmethylamino)ethyl]pyrimidin-4-one

C13H21N3O — CID 63795264

IUPAC3-[2-(cyclohexylmethylamino)ethyl]pyrimidin-4-one
SMILESO=c1ccncn1CCNCC1CCCCC1
InChIInChI=1S/C13H21N3O/c17-13-6-7-15-11-16(13)9-8-14-10-12-4-2-1-3-5-12/h6-7,11-12,14H,1-5,8-10H2
InChIKeyLZYIGOLYODZDNJ-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.41
Rot. Bonds5

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

3-[2-(cyclohexylmethylamino)ethyl]pyrimidin-4-one (PubChem CID 63795264) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-[2-(cyclohexylmethylamino)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(cyclohexylmethylamino)ethyl]pyrimidin-4-one
PubChem CID63795264
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name3-[2-(cyclohexylmethylamino)ethyl]pyrimidin-4-one
SMILESO=c1ccncn1CCNCC1CCCCC1
InChIInChI=1S/C13H21N3O/c17-13-6-7-15-11-16(13)9-8-14-10-12-4-2-1-3-5-12/h6-7,11-12,14H,1-5,8-10H2
InChIKeyLZYIGOLYODZDNJ-UHFFFAOYSA-N
XLogP1.41
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.41
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]pyrimidin-4-one?
The IUPAC name of 3-[2-(cyclohexylmethylamino)ethyl]pyrimidin-4-one (CID 63795264) is 3-[2-(cyclohexylmethylamino)ethyl]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(cyclohexylmethylamino)ethyl]pyrimidin-4-one?
The canonical SMILES for 3-[2-(cyclohexylmethylamino)ethyl]pyrimidin-4-one is O=c1ccncn1CCNCC1CCCCC1.
What is the InChIKey of 3-[2-(cyclohexylmethylamino)ethyl]pyrimidin-4-one?
The InChIKey is LZYIGOLYODZDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c17-13-6-7-15-11-16(13)9-8-14-10-12-4-2-1-3-5-12/h6-7,11-12,14H,1-5,8-10H2.
What are the key properties of 3-[2-(cyclohexylmethylamino)ethyl]pyrimidin-4-one?
3-[2-(cyclohexylmethylamino)ethyl]pyrimidin-4-one has a molecular weight of 235.33 g/mol, XLogP of 1.41, 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]pyrimidin-4-one is sourced from PubChem (CID 63795264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).