3-benzoyl-1-[(3S)-4-methylideneoxolan-3-yl]pyrimidine-2,4-dione

C16H14N2O4 — CID 102372543

IUPAC3-benzoyl-1-[(3S)-4-methylideneoxolan-3-yl]pyrimidine-2,4-dione
SMILESC=C1COC[C@H]1n1ccc(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C16H14N2O4/c1-11-9-22-10-13(11)17-8-7-14(19)18(16(17)21)15(20)12-5-3-2-4-6-12/h2-8,13H,1,9-10H2/t13-/m1/s1
InChIKeyVVBKCPBPRVGDHF-CYBMUJFWSA-N
MW298.30 g/mol
LogP0.83
Rot. Bonds2

About 3-benzoyl-1-[(3S)-4-methylideneoxolan-3-yl]pyrimidine-2,4-dione

3-benzoyl-1-[(3S)-4-methylideneoxolan-3-yl]pyrimidine-2,4-dione (PubChem CID 102372543) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 3-benzoyl-1-[(3S)-4-methylideneoxolan-3-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzoyl-1-[(3S)-4-methylideneoxolan-3-yl]pyrimidine-2,4-dione
PubChem CID102372543
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name3-benzoyl-1-[(3S)-4-methylideneoxolan-3-yl]pyrimidine-2,4-dione
SMILESC=C1COC[C@H]1n1ccc(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C16H14N2O4/c1-11-9-22-10-13(11)17-8-7-14(19)18(16(17)21)15(20)12-5-3-2-4-6-12/h2-8,13H,1,9-10H2/t13-/m1/s1
InChIKeyVVBKCPBPRVGDHF-CYBMUJFWSA-N
XLogP0.83
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-benzoyl-1-(4-hydroxycyclohexyl)pyrimidine-2,4-dione
CID 25267898
1-[(4aR,7S,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-benzoylpyrimidine-2,4-dione
CID 10071574
3-benzoyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 59718464
trans-diethyl (1R,2R)-4-(3-benzoyl-2,4-dioxopyrimidin-1-yl)cyclopentane-1,2-dicarboxylate
CID 71518044
3-benzoyl-1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 171776092
[(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate
CID 169189332
1-[(4aR,7R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4a,7,8,8a-tetrahydro-4H-1,3-benzodioxin-7-yl]-3-benzoylpyrimidine-2,4-dione
CID 11049994
[(2R,5S,9S)-2-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-1-oxaspiro[4.4]non-3-en-9-yl] benzoate
CID 11037840
3-benzoyl-1-(5-oxocyclopenten-1-yl)pyrimidine-2,4-dione
CID 132530733
1-[(3aS,6R)-4-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-benzoylpyrimidine-2,4-dione
CID 164941062
[(2R,3R,4R,5R)-4-acetyloxy-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 23255466
[(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-fluorobenzoate
CID 100678580

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1-[(3S)-4-methylideneoxolan-3-yl]pyrimidine-2,4-dione?
The IUPAC name of 3-benzoyl-1-[(3S)-4-methylideneoxolan-3-yl]pyrimidine-2,4-dione (CID 102372543) is 3-benzoyl-1-[(3S)-4-methylideneoxolan-3-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzoyl-1-[(3S)-4-methylideneoxolan-3-yl]pyrimidine-2,4-dione?
The canonical SMILES for 3-benzoyl-1-[(3S)-4-methylideneoxolan-3-yl]pyrimidine-2,4-dione is C=C1COC[C@H]1n1ccc(=O)n(C(=O)c2ccccc2)c1=O.
What is the InChIKey of 3-benzoyl-1-[(3S)-4-methylideneoxolan-3-yl]pyrimidine-2,4-dione?
The InChIKey is VVBKCPBPRVGDHF-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-11-9-22-10-13(11)17-8-7-14(19)18(16(17)21)15(20)12-5-3-2-4-6-12/h2-8,13H,1,9-10H2/t13-/m1/s1.
What are the key properties of 3-benzoyl-1-[(3S)-4-methylideneoxolan-3-yl]pyrimidine-2,4-dione?
3-benzoyl-1-[(3S)-4-methylideneoxolan-3-yl]pyrimidine-2,4-dione has a molecular weight of 298.30 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1-[(3S)-4-methylideneoxolan-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 102372543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).