6-[4-(2-cyclopropylethynyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione

C17H16N2O2 — CID 164856615

IUPAC6-[4-(2-cyclopropylethynyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(-c2ccc(C#CC3CC3)cc2)cc(=O)n(C)c1=O
InChIInChI=1S/C17H16N2O2/c1-18-15(11-16(20)19(2)17(18)21)14-9-7-13(8-10-14)6-5-12-3-4-12/h7-12H,3-4H2,1-2H3
InChIKeyGFBMNVRJQYIUPI-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.51
Rot. Bonds1

About 6-[4-(2-cyclopropylethynyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione

6-[4-(2-cyclopropylethynyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 164856615) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 6-[4-(2-cyclopropylethynyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-(2-cyclopropylethynyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID164856615
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name6-[4-(2-cyclopropylethynyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(-c2ccc(C#CC3CC3)cc2)cc(=O)n(C)c1=O
InChIInChI=1S/C17H16N2O2/c1-18-15(11-16(20)19(2)17(18)21)14-9-7-13(8-10-14)6-5-12-3-4-12/h7-12H,3-4H2,1-2H3
InChIKeyGFBMNVRJQYIUPI-UHFFFAOYSA-N
XLogP1.51
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.51
H-Bond Donors ≤ 50
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 6-[4-(2-cyclopropylethynyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-[4-(2-cyclopropylethynyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione (CID 164856615) is 6-[4-(2-cyclopropylethynyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-(2-cyclopropylethynyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-[4-(2-cyclopropylethynyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione is Cn1c(-c2ccc(C#CC3CC3)cc2)cc(=O)n(C)c1=O.
What is the InChIKey of 6-[4-(2-cyclopropylethynyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is GFBMNVRJQYIUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-18-15(11-16(20)19(2)17(18)21)14-9-7-13(8-10-14)6-5-12-3-4-12/h7-12H,3-4H2,1-2H3.
What are the key properties of 6-[4-(2-cyclopropylethynyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione?
6-[4-(2-cyclopropylethynyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 280.33 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-cyclopropylethynyl)phenyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 164856615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).