3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione

C15H12N2O3 — CID 11737243

IUPAC3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1cc(C)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C15H12N2O3/c1-3-9-16-10-11(2)13(18)17(15(16)20)14(19)12-7-5-4-6-8-12/h1,4-8,10H,9H2,2H3
InChIKeyWGOJUTYASKSNFH-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.64
Rot. Bonds2

About 3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione

3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione (PubChem CID 11737243) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione
PubChem CID11737243
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione
SMILESC#CCn1cc(C)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C15H12N2O3/c1-3-9-16-10-11(2)13(18)17(15(16)20)14(19)12-7-5-4-6-8-12/h1,4-8,10H,9H2,2H3
InChIKeyWGOJUTYASKSNFH-UHFFFAOYSA-N
XLogP0.64
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-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

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione?
The IUPAC name of 3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione (CID 11737243) is 3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione.
What is the SMILES notation for 3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione?
The canonical SMILES for 3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione is C#CCn1cc(C)c(=O)n(C(=O)c2ccccc2)c1=O.
What is the InChIKey of 3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione?
The InChIKey is WGOJUTYASKSNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-3-9-16-10-11(2)13(18)17(15(16)20)14(19)12-7-5-4-6-8-12/h1,4-8,10H,9H2,2H3.
What are the key properties of 3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione?
3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione has a molecular weight of 268.27 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione is sourced from PubChem (CID 11737243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).