5-(2-phenylethynyl)-1H-pyrimidine-2,4-dione

C12H8N2O2 — CID 15673477

IUPAC5-(2-phenylethynyl)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(C#Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C12H8N2O2/c15-11-10(8-13-12(16)14-11)7-6-9-4-2-1-3-5-9/h1-5,8H,(H2,13,14,15,16)
InChIKeyYGRGPJVLDRHCIN-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.46
Rot. Bonds

About 5-(2-phenylethynyl)-1H-pyrimidine-2,4-dione

5-(2-phenylethynyl)-1H-pyrimidine-2,4-dione (PubChem CID 15673477) has the molecular formula C12H8N2O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 5-(2-phenylethynyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(2-phenylethynyl)-1H-pyrimidine-2,4-dione
PubChem CID15673477
Molecular FormulaC12H8N2O2
Molecular Weight212.21 g/mol
Exact Mass212.06
IUPAC Name5-(2-phenylethynyl)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(C#Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C12H8N2O2/c15-11-10(8-13-12(16)14-11)7-6-9-4-2-1-3-5-9/h1-5,8H,(H2,13,14,15,16)
InChIKeyYGRGPJVLDRHCIN-UHFFFAOYSA-N
XLogP0.46
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2-phenylethynyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(2-phenylethynyl)-1H-pyrimidine-2,4-dione (CID 15673477) is 5-(2-phenylethynyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(2-phenylethynyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(2-phenylethynyl)-1H-pyrimidine-2,4-dione is O=c1[nH]cc(C#Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 5-(2-phenylethynyl)-1H-pyrimidine-2,4-dione?
The InChIKey is YGRGPJVLDRHCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2/c15-11-10(8-13-12(16)14-11)7-6-9-4-2-1-3-5-9/h1-5,8H,(H2,13,14,15,16).
What are the key properties of 5-(2-phenylethynyl)-1H-pyrimidine-2,4-dione?
5-(2-phenylethynyl)-1H-pyrimidine-2,4-dione has a molecular weight of 212.21 g/mol, XLogP of 0.46, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethynyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 15673477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).