2-(1-aminocyclohexyl)-5-propyl-1H-pyrimidine-4,6-dione

C13H21N3O2 — CID 76998555

IUPAC2-(1-aminocyclohexyl)-5-propyl-1H-pyrimidine-4,6-dione
SMILESCCCC1C(=O)N=C(C2(N)CCCCC2)NC1=O
InChIInChI=1S/C13H21N3O2/c1-2-6-9-10(17)15-12(16-11(9)18)13(14)7-4-3-5-8-13/h9H,2-8,14H2,1H3,(H,15,16,17,18)
InChIKeyLFWHHTPTETYCSG-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.12
Rot. Bonds3

About 2-(1-aminocyclohexyl)-5-propyl-1H-pyrimidine-4,6-dione

2-(1-aminocyclohexyl)-5-propyl-1H-pyrimidine-4,6-dione (PubChem CID 76998555) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(1-aminocyclohexyl)-5-propyl-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-(1-aminocyclohexyl)-5-propyl-1H-pyrimidine-4,6-dione
PubChem CID76998555
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-(1-aminocyclohexyl)-5-propyl-1H-pyrimidine-4,6-dione
SMILESCCCC1C(=O)N=C(C2(N)CCCCC2)NC1=O
InChIInChI=1S/C13H21N3O2/c1-2-6-9-10(17)15-12(16-11(9)18)13(14)7-4-3-5-8-13/h9H,2-8,14H2,1H3,(H,15,16,17,18)
InChIKeyLFWHHTPTETYCSG-UHFFFAOYSA-N
XLogP1.12
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(1-aminocyclohexyl)-5-propyl-1H-pyrimidine-4,6-dione 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 2-(1-aminocyclohexyl)-5-propyl-1H-pyrimidine-4,6-dione?
The IUPAC name of 2-(1-aminocyclohexyl)-5-propyl-1H-pyrimidine-4,6-dione (CID 76998555) is 2-(1-aminocyclohexyl)-5-propyl-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 2-(1-aminocyclohexyl)-5-propyl-1H-pyrimidine-4,6-dione?
The canonical SMILES for 2-(1-aminocyclohexyl)-5-propyl-1H-pyrimidine-4,6-dione is CCCC1C(=O)N=C(C2(N)CCCCC2)NC1=O.
What is the InChIKey of 2-(1-aminocyclohexyl)-5-propyl-1H-pyrimidine-4,6-dione?
The InChIKey is LFWHHTPTETYCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-2-6-9-10(17)15-12(16-11(9)18)13(14)7-4-3-5-8-13/h9H,2-8,14H2,1H3,(H,15,16,17,18).
What are the key properties of 2-(1-aminocyclohexyl)-5-propyl-1H-pyrimidine-4,6-dione?
2-(1-aminocyclohexyl)-5-propyl-1H-pyrimidine-4,6-dione has a molecular weight of 251.33 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminocyclohexyl)-5-propyl-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 76998555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).