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'}

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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).