1-(4-aminobutylamino)-5-methylpyrimidine-2,4-dione

C9H16N4O2 — CID 54537159

IUPAC1-(4-aminobutylamino)-5-methylpyrimidine-2,4-dione
SMILESCc1cn(NCCCCN)c(=O)[nH]c1=O
InChIInChI=1S/C9H16N4O2/c1-7-6-13(9(15)12-8(7)14)11-5-3-2-4-10/h6,11H,2-5,10H2,1H3,(H,12,14,15)
InChIKeyZAOZLWOOFNOKNT-UHFFFAOYSA-N
MW212.25 g/mol
LogP-0.87
Rot. Bonds5

About 1-(4-aminobutylamino)-5-methylpyrimidine-2,4-dione

1-(4-aminobutylamino)-5-methylpyrimidine-2,4-dione (PubChem CID 54537159) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 1-(4-aminobutylamino)-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-aminobutylamino)-5-methylpyrimidine-2,4-dione
PubChem CID54537159
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name1-(4-aminobutylamino)-5-methylpyrimidine-2,4-dione
SMILESCc1cn(NCCCCN)c(=O)[nH]c1=O
InChIInChI=1S/C9H16N4O2/c1-7-6-13(9(15)12-8(7)14)11-5-3-2-4-10/h6,11H,2-5,10H2,1H3,(H,12,14,15)
InChIKeyZAOZLWOOFNOKNT-UHFFFAOYSA-N
XLogP-0.87
TPSA92.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4-aminobutylamino)-5-methylpyrimidine-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 1-(4-aminobutylamino)-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-(4-aminobutylamino)-5-methylpyrimidine-2,4-dione (CID 54537159) is 1-(4-aminobutylamino)-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-aminobutylamino)-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-(4-aminobutylamino)-5-methylpyrimidine-2,4-dione is Cc1cn(NCCCCN)c(=O)[nH]c1=O.
What is the InChIKey of 1-(4-aminobutylamino)-5-methylpyrimidine-2,4-dione?
The InChIKey is ZAOZLWOOFNOKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-7-6-13(9(15)12-8(7)14)11-5-3-2-4-10/h6,11H,2-5,10H2,1H3,(H,12,14,15).
What are the key properties of 1-(4-aminobutylamino)-5-methylpyrimidine-2,4-dione?
1-(4-aminobutylamino)-5-methylpyrimidine-2,4-dione has a molecular weight of 212.25 g/mol, XLogP of -0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutylamino)-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 54537159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).