3-benzoyl-1-[2-bromo-1-[(2R)-1-phenylmethoxybut-3-yn-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione

C25H23BrN2O5 — CID 10553760

IUPAC3-benzoyl-1-[2-bromo-1-[(2R)-1-phenylmethoxybut-3-yn-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione
SMILESC#C[C@H](COCc1ccccc1)OC(CBr)n1cc(C)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C25H23BrN2O5/c1-3-21(17-32-16-19-10-6-4-7-11-19)33-22(14-26)27-15-18(2)23(29)28(25(27)31)24(30)20-12-8-5-9-13-20/h1,4-13,15,21-22H,14,16-17H2,2H3/t21-,22?/m1/s1
InChIKeyYIZBDBVENVSZEQ-ZMFCMNQTSA-N
MW511.37 g/mol
LogP3.14
Rot. Bonds9

About 3-benzoyl-1-[2-bromo-1-[(2R)-1-phenylmethoxybut-3-yn-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione

3-benzoyl-1-[2-bromo-1-[(2R)-1-phenylmethoxybut-3-yn-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione (PubChem CID 10553760) has the molecular formula C25H23BrN2O5 and a molecular weight of 511.37 g/mol. Its IUPAC name is 3-benzoyl-1-[2-bromo-1-[(2R)-1-phenylmethoxybut-3-yn-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzoyl-1-[2-bromo-1-[(2R)-1-phenylmethoxybut-3-yn-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione
PubChem CID10553760
Molecular FormulaC25H23BrN2O5
Molecular Weight511.37 g/mol
Exact Mass510.08
IUPAC Name3-benzoyl-1-[2-bromo-1-[(2R)-1-phenylmethoxybut-3-yn-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione
SMILESC#C[C@H](COCc1ccccc1)OC(CBr)n1cc(C)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C25H23BrN2O5/c1-3-21(17-32-16-19-10-6-4-7-11-19)33-22(14-26)27-15-18(2)23(29)28(25(27)31)24(30)20-12-8-5-9-13-20/h1,4-13,15,21-22H,14,16-17H2,2H3/t21-,22?/m1/s1
InChIKeyYIZBDBVENVSZEQ-ZMFCMNQTSA-N
XLogP3.14
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.37
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-benzoyl-1-[2-bromo-1-[(2R)-1-phenylmethoxybut-3-yn-2-yl]oxyethyl]-5-methylpyrimidine-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

Related Compounds

3-benzoyl-1-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl]-5-methylpyrimidine-2,4-dione
CID 90410666
3-benzoyl-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione
CID 11737243
3-benzoyl-5-methyl-1-pent-4-ynylpyrimidine-2,4-dione
CID 100999364
3-benzoyl-1-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methylpyrimidine-2,4-dione
CID 102022279
(2R)-2-methyl-1-phenyl-3-phenylmethoxypropan-1-one
CID 12630921
[(2R)-1-bromo-3-phenylmethoxypropan-2-yl] acetate
CID 118705262
3-hydroxy-2-methyl-1-phenyl-4-phenylmethoxybutan-1-one
CID 13378871
[(2R)-4-bromo-2-methylbutoxy]methylbenzene
CID 174482888
2-[2-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl benzyl carbonate
CID 15374550
3-benzoyl-N-[(2R,3R,4S,5R,6R)-6-[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]-5-methyl-2,4-dioxopyrimidine-1-carboxamide
CID 11977232
2,2-di(propan-2-yloxy)ethoxymethylbenzene
CID 102410390
[(3R,4R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate
CID 11664570

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1-[2-bromo-1-[(2R)-1-phenylmethoxybut-3-yn-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 3-benzoyl-1-[2-bromo-1-[(2R)-1-phenylmethoxybut-3-yn-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione (CID 10553760) is 3-benzoyl-1-[2-bromo-1-[(2R)-1-phenylmethoxybut-3-yn-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-benzoyl-1-[2-bromo-1-[(2R)-1-phenylmethoxybut-3-yn-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-benzoyl-1-[2-bromo-1-[(2R)-1-phenylmethoxybut-3-yn-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione is C#C[C@H](COCc1ccccc1)OC(CBr)n1cc(C)c(=O)n(C(=O)c2ccccc2)c1=O.
What is the InChIKey of 3-benzoyl-1-[2-bromo-1-[(2R)-1-phenylmethoxybut-3-yn-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is YIZBDBVENVSZEQ-ZMFCMNQTSA-N. The full InChI is InChI=1S/C25H23BrN2O5/c1-3-21(17-32-16-19-10-6-4-7-11-19)33-22(14-26)27-15-18(2)23(29)28(25(27)31)24(30)20-12-8-5-9-13-20/h1,4-13,15,21-22H,14,16-17H2,2H3/t21-,22?/m1/s1.
What are the key properties of 3-benzoyl-1-[2-bromo-1-[(2R)-1-phenylmethoxybut-3-yn-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione?
3-benzoyl-1-[2-bromo-1-[(2R)-1-phenylmethoxybut-3-yn-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 511.37 g/mol, XLogP of 3.14, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1-[2-bromo-1-[(2R)-1-phenylmethoxybut-3-yn-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 10553760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).