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

C17H16N2O3 — CID 100999364

IUPAC3-benzoyl-5-methyl-1-pent-4-ynylpyrimidine-2,4-dione
SMILESC#CCCCn1cc(C)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C17H16N2O3/c1-3-4-8-11-18-12-13(2)15(20)19(17(18)22)16(21)14-9-6-5-7-10-14/h1,5-7,9-10,12H,4,8,11H2,2H3
InChIKeyMGYAURCMODDIEB-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.42
Rot. Bonds4

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

3-benzoyl-5-methyl-1-pent-4-ynylpyrimidine-2,4-dione (PubChem CID 100999364) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-benzoyl-5-methyl-1-pent-4-ynylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzoyl-5-methyl-1-pent-4-ynylpyrimidine-2,4-dione
PubChem CID100999364
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name3-benzoyl-5-methyl-1-pent-4-ynylpyrimidine-2,4-dione
SMILESC#CCCCn1cc(C)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C17H16N2O3/c1-3-4-8-11-18-12-13(2)15(20)19(17(18)22)16(21)14-9-6-5-7-10-14/h1,5-7,9-10,12H,4,8,11H2,2H3
InChIKeyMGYAURCMODDIEB-UHFFFAOYSA-N
XLogP1.42
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-5-methyl-1-pent-4-ynylpyrimidine-2,4-dione?
The IUPAC name of 3-benzoyl-5-methyl-1-pent-4-ynylpyrimidine-2,4-dione (CID 100999364) is 3-benzoyl-5-methyl-1-pent-4-ynylpyrimidine-2,4-dione.
What is the SMILES notation for 3-benzoyl-5-methyl-1-pent-4-ynylpyrimidine-2,4-dione?
The canonical SMILES for 3-benzoyl-5-methyl-1-pent-4-ynylpyrimidine-2,4-dione is C#CCCCn1cc(C)c(=O)n(C(=O)c2ccccc2)c1=O.
What is the InChIKey of 3-benzoyl-5-methyl-1-pent-4-ynylpyrimidine-2,4-dione?
The InChIKey is MGYAURCMODDIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-3-4-8-11-18-12-13(2)15(20)19(17(18)22)16(21)14-9-6-5-7-10-14/h1,5-7,9-10,12H,4,8,11H2,2H3.
What are the key properties of 3-benzoyl-5-methyl-1-pent-4-ynylpyrimidine-2,4-dione?
3-benzoyl-5-methyl-1-pent-4-ynylpyrimidine-2,4-dione has a molecular weight of 296.33 g/mol, XLogP of 1.42, 4 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-pent-4-ynylpyrimidine-2,4-dione is sourced from PubChem (CID 100999364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).