5-(3-aminoprop-1-ynyl)-1-hexan-2-ylpyrimidine-2,4-dione

C13H19N3O2 — CID 166734608

IUPAC5-(3-aminoprop-1-ynyl)-1-hexan-2-ylpyrimidine-2,4-dione
SMILESCCCCC(C)n1cc(C#CCN)c(=O)[nH]c1=O
InChIInChI=1S/C13H19N3O2/c1-3-4-6-10(2)16-9-11(7-5-8-14)12(17)15-13(16)18/h9-10H,3-4,6,8,14H2,1-2H3,(H,15,17,18)
InChIKeyQMXGRZJCBSGLIT-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.60
Rot. Bonds4

About 5-(3-aminoprop-1-ynyl)-1-hexan-2-ylpyrimidine-2,4-dione

5-(3-aminoprop-1-ynyl)-1-hexan-2-ylpyrimidine-2,4-dione (PubChem CID 166734608) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-1-hexan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-1-hexan-2-ylpyrimidine-2,4-dione
PubChem CID166734608
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name5-(3-aminoprop-1-ynyl)-1-hexan-2-ylpyrimidine-2,4-dione
SMILESCCCCC(C)n1cc(C#CCN)c(=O)[nH]c1=O
InChIInChI=1S/C13H19N3O2/c1-3-4-6-10(2)16-9-11(7-5-8-14)12(17)15-13(16)18/h9-10H,3-4,6,8,14H2,1-2H3,(H,15,17,18)
InChIKeyQMXGRZJCBSGLIT-UHFFFAOYSA-N
XLogP0.60
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(3-aminoprop-1-ynyl)-1-hexan-2-ylpyrimidine-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

Related Compounds

5-(3-hydroxyprop-1-ynyl)-1-propan-2-ylpyrimidine-2,4-dione
CID 164872342
2,4-dioxo-1-pentan-2-ylpyrimidine-5-sulfonamide
CID 107889709
N-[3-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-4-methylpentanamide
CID 168810176
1-(4-methylpentan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile
CID 79875738
1-ethyl-5-(3-hydroxyprop-1-ynyl)pyrimidine-2,4-dione
CID 169267134
N-[3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-ynyl]hexadecanamide
CID 142489171
5-(3-aminoprop-1-ynyl)-1-[(2S)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 163825208
(1S)-1-(3-hexan-2-ylimidazol-4-yl)ethanamine
CID 104942866
5-dec-1-ynyl-1-(4-methylphenyl)sulfonylpyrimidine-2,4-dione
CID 11704090
1-(4-methoxybutan-2-yl)-2,4-dioxopyrimidine-5-sulfonamide
CID 116500604
1-(1-hydroxybutan-2-yl)-2,4-dioxopyrimidine-5-carbonitrile
CID 13398269
5-(4,5-dihydroxypent-1-ynyl)-1-methylpyrimidine-2,4-dione
CID 67951281

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-1-hexan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-1-hexan-2-ylpyrimidine-2,4-dione (CID 166734608) is 5-(3-aminoprop-1-ynyl)-1-hexan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-1-hexan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-1-hexan-2-ylpyrimidine-2,4-dione is CCCCC(C)n1cc(C#CCN)c(=O)[nH]c1=O.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-1-hexan-2-ylpyrimidine-2,4-dione?
The InChIKey is QMXGRZJCBSGLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-3-4-6-10(2)16-9-11(7-5-8-14)12(17)15-13(16)18/h9-10H,3-4,6,8,14H2,1-2H3,(H,15,17,18).
What are the key properties of 5-(3-aminoprop-1-ynyl)-1-hexan-2-ylpyrimidine-2,4-dione?
5-(3-aminoprop-1-ynyl)-1-hexan-2-ylpyrimidine-2,4-dione has a molecular weight of 249.31 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-1-hexan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 166734608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).