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

C11H19N3O2 — CID 76998508

IUPAC2-(2-aminobutyl)-5-propyl-1H-pyrimidine-4,6-dione
SMILESCCCC1C(=O)N=C(CC(N)CC)NC1=O
InChIInChI=1S/C11H19N3O2/c1-3-5-8-10(15)13-9(14-11(8)16)6-7(12)4-2/h7-8H,3-6,12H2,1-2H3,(H,13,14,15,16)
InChIKeyQOHSMFSULKQMIF-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.58
Rot. Bonds5

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

2-(2-aminobutyl)-5-propyl-1H-pyrimidine-4,6-dione (PubChem CID 76998508) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-(2-aminobutyl)-5-propyl-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-(2-aminobutyl)-5-propyl-1H-pyrimidine-4,6-dione
PubChem CID76998508
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name2-(2-aminobutyl)-5-propyl-1H-pyrimidine-4,6-dione
SMILESCCCC1C(=O)N=C(CC(N)CC)NC1=O
InChIInChI=1S/C11H19N3O2/c1-3-5-8-10(15)13-9(14-11(8)16)6-7(12)4-2/h7-8H,3-6,12H2,1-2H3,(H,13,14,15,16)
InChIKeyQOHSMFSULKQMIF-UHFFFAOYSA-N
XLogP0.58
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminobutyl)-5-propyl-1H-pyrimidine-4,6-dione?
The IUPAC name of 2-(2-aminobutyl)-5-propyl-1H-pyrimidine-4,6-dione (CID 76998508) is 2-(2-aminobutyl)-5-propyl-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 2-(2-aminobutyl)-5-propyl-1H-pyrimidine-4,6-dione?
The canonical SMILES for 2-(2-aminobutyl)-5-propyl-1H-pyrimidine-4,6-dione is CCCC1C(=O)N=C(CC(N)CC)NC1=O.
What is the InChIKey of 2-(2-aminobutyl)-5-propyl-1H-pyrimidine-4,6-dione?
The InChIKey is QOHSMFSULKQMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-3-5-8-10(15)13-9(14-11(8)16)6-7(12)4-2/h7-8H,3-6,12H2,1-2H3,(H,13,14,15,16).
What are the key properties of 2-(2-aminobutyl)-5-propyl-1H-pyrimidine-4,6-dione?
2-(2-aminobutyl)-5-propyl-1H-pyrimidine-4,6-dione has a molecular weight of 225.29 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminobutyl)-5-propyl-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 76998508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).