3-benzoyl-1-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl]-5-methylpyrimidine-2,4-dione

C30H40N2O5Si — CID 90410666

IUPAC3-benzoyl-1-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CC(COCc2ccccc2)[C@@H](C)O[Si](C)(C)C(C)(C)C)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C30H40N2O5Si/c1-22-18-31(29(35)32(27(22)33)28(34)25-16-12-9-13-17-25)19-26(21-36-20-24-14-10-8-11-15-24)23(2)37-38(6,7)30(3,4)5/h8-18,23,26H,19-21H2,1-7H3/t23-,26?/m1/s1
InChIKeyROGLPOLSLVFAMV-GEPVFLLWSA-N
MW536.75 g/mol
LogP5.25
Rot. Bonds10

About 3-benzoyl-1-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl]-5-methylpyrimidine-2,4-dione

3-benzoyl-1-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl]-5-methylpyrimidine-2,4-dione (PubChem CID 90410666) has the molecular formula C30H40N2O5Si and a molecular weight of 536.75 g/mol. Its IUPAC name is 3-benzoyl-1-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzoyl-1-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl]-5-methylpyrimidine-2,4-dione
PubChem CID90410666
Molecular FormulaC30H40N2O5Si
Molecular Weight536.75 g/mol
Exact Mass536.27
IUPAC Name3-benzoyl-1-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CC(COCc2ccccc2)[C@@H](C)O[Si](C)(C)C(C)(C)C)c(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C30H40N2O5Si/c1-22-18-31(29(35)32(27(22)33)28(34)25-16-12-9-13-17-25)19-26(21-36-20-24-14-10-8-11-15-24)23(2)37-38(6,7)30(3,4)5/h8-18,23,26H,19-21H2,1-7H3/t23-,26?/m1/s1
InChIKeyROGLPOLSLVFAMV-GEPVFLLWSA-N
XLogP5.25
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.75
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-benzoyl-1-[3-hydroxy-2-(hydroxymethyl)propyl]-5-methylpyrimidine-2,4-dione
CID 102022279
3-benzoyl-1-[2-bromo-1-[(2R)-1-phenylmethoxybut-3-yn-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione
CID 10553760
[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl] 4-methylbenzenesulfonate
CID 90411478
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-5-methyl-1-prop-2-ynylpyrimidine-2,4-dione
CID 11737243
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-phenylmethoxybutanoate
CID 164887761
4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentan-2-one
CID 85424805
tert-butyl-[(2S)-1-fluoro-3-phenylmethoxypropan-2-yl]oxy-dimethylsilane
CID 140735332
3-benzoyl-5-methyl-1-pent-4-ynylpyrimidine-2,4-dione
CID 100999364
(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-phenylmethoxypentanal
CID 15000627
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 159754279
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 11689460

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 3-benzoyl-1-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl]-5-methylpyrimidine-2,4-dione (CID 90410666) is 3-benzoyl-1-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-benzoyl-1-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-benzoyl-1-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl]-5-methylpyrimidine-2,4-dione is Cc1cn(CC(COCc2ccccc2)[C@@H](C)O[Si](C)(C)C(C)(C)C)c(=O)n(C(=O)c2ccccc2)c1=O.
What is the InChIKey of 3-benzoyl-1-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is ROGLPOLSLVFAMV-GEPVFLLWSA-N. The full InChI is InChI=1S/C30H40N2O5Si/c1-22-18-31(29(35)32(27(22)33)28(34)25-16-12-9-13-17-25)19-26(21-36-20-24-14-10-8-11-15-24)23(2)37-38(6,7)30(3,4)5/h8-18,23,26H,19-21H2,1-7H3/t23-,26?/m1/s1.
What are the key properties of 3-benzoyl-1-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl]-5-methylpyrimidine-2,4-dione?
3-benzoyl-1-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 536.75 g/mol, XLogP of 5.25, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 90410666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).