5-(3-hydroxyprop-1-ynyl)-1-propan-2-ylpyrimidine-2,4-dione

C10H12N2O3 — CID 164872342

IUPAC5-(3-hydroxyprop-1-ynyl)-1-propan-2-ylpyrimidine-2,4-dione
SMILESCC(C)n1cc(C#CCO)c(=O)[nH]c1=O
InChIInChI=1S/C10H12N2O3/c1-7(2)12-6-8(4-3-5-13)9(14)11-10(12)15/h6-7,13H,5H2,1-2H3,(H,11,14,15)
InChIKeyOOPUTXBNOKHYBT-UHFFFAOYSA-N
MW208.22 g/mol
LogP-0.54
Rot. Bonds1

About 5-(3-hydroxyprop-1-ynyl)-1-propan-2-ylpyrimidine-2,4-dione

5-(3-hydroxyprop-1-ynyl)-1-propan-2-ylpyrimidine-2,4-dione (PubChem CID 164872342) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-1-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-1-propan-2-ylpyrimidine-2,4-dione
PubChem CID164872342
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name5-(3-hydroxyprop-1-ynyl)-1-propan-2-ylpyrimidine-2,4-dione
SMILESCC(C)n1cc(C#CCO)c(=O)[nH]c1=O
InChIInChI=1S/C10H12N2O3/c1-7(2)12-6-8(4-3-5-13)9(14)11-10(12)15/h6-7,13H,5H2,1-2H3,(H,11,14,15)
InChIKeyOOPUTXBNOKHYBT-UHFFFAOYSA-N
XLogP-0.54
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-ynyl)-1-propan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-1-propan-2-ylpyrimidine-2,4-dione (CID 164872342) is 5-(3-hydroxyprop-1-ynyl)-1-propan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-1-propan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-1-propan-2-ylpyrimidine-2,4-dione is CC(C)n1cc(C#CCO)c(=O)[nH]c1=O.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-1-propan-2-ylpyrimidine-2,4-dione?
The InChIKey is OOPUTXBNOKHYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-7(2)12-6-8(4-3-5-13)9(14)11-10(12)15/h6-7,13H,5H2,1-2H3,(H,11,14,15).
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-1-propan-2-ylpyrimidine-2,4-dione?
5-(3-hydroxyprop-1-ynyl)-1-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 208.22 g/mol, XLogP of -0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyprop-1-ynyl)-1-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 164872342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).