6-(octylamino)-1H-pyrimidine-2,4-dione

C12H21N3O2 — CID 10354234

IUPAC6-(octylamino)-1H-pyrimidine-2,4-dione
SMILESCCCCCCCCNc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C12H21N3O2/c1-2-3-4-5-6-7-8-13-10-9-11(16)15-12(17)14-10/h9H,2-8H2,1H3,(H3,13,14,15,16,17)
InChIKeyPFSWASUQURIOOR-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.84
Rot. Bonds8

About 6-(octylamino)-1H-pyrimidine-2,4-dione

6-(octylamino)-1H-pyrimidine-2,4-dione (PubChem CID 10354234) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 6-(octylamino)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(octylamino)-1H-pyrimidine-2,4-dione
PubChem CID10354234
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name6-(octylamino)-1H-pyrimidine-2,4-dione
SMILESCCCCCCCCNc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C12H21N3O2/c1-2-3-4-5-6-7-8-13-10-9-11(16)15-12(17)14-10/h9H,2-8H2,1H3,(H3,13,14,15,16,17)
InChIKeyPFSWASUQURIOOR-UHFFFAOYSA-N
XLogP1.84
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(octylamino)-1H-pyrimidine-2,4-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 6-(octylamino)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(octylamino)-1H-pyrimidine-2,4-dione (CID 10354234) is 6-(octylamino)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(octylamino)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(octylamino)-1H-pyrimidine-2,4-dione is CCCCCCCCNc1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 6-(octylamino)-1H-pyrimidine-2,4-dione?
The InChIKey is PFSWASUQURIOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-2-3-4-5-6-7-8-13-10-9-11(16)15-12(17)14-10/h9H,2-8H2,1H3,(H3,13,14,15,16,17).
What are the key properties of 6-(octylamino)-1H-pyrimidine-2,4-dione?
6-(octylamino)-1H-pyrimidine-2,4-dione has a molecular weight of 239.32 g/mol, XLogP of 1.84, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(octylamino)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 10354234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).