5-bromo-1-[(1S,4R)-4-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione

C19H31BrN2O4Si — CID 11294107

IUPAC5-bromo-1-[(1S,4R)-4-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione
SMILESCC(C)C(C)(C)[Si](C)(C)OC[C@@H]1C[C@H](n2cc(Br)c(=O)[nH]c2=O)C=C1CO
InChIInChI=1S/C19H31BrN2O4Si/c1-12(2)19(3,4)27(5,6)26-11-14-8-15(7-13(14)10-23)22-9-16(20)17(24)21-18(22)25/h7,9,12,14-15,23H,8,10-11H2,1-6H3,(H,21,24,25)/t14-,15+/m0/s1
InChIKeyZMJHXKGNKHDHJJ-LSDHHAIUSA-N
MW459.46 g/mol
LogP3.44
Rot. Bonds7

About 5-bromo-1-[(1S,4R)-4-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione

5-bromo-1-[(1S,4R)-4-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione (PubChem CID 11294107) has the molecular formula C19H31BrN2O4Si and a molecular weight of 459.46 g/mol. Its IUPAC name is 5-bromo-1-[(1S,4R)-4-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-[(1S,4R)-4-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione
PubChem CID11294107
Molecular FormulaC19H31BrN2O4Si
Molecular Weight459.46 g/mol
Exact Mass458.12
IUPAC Name5-bromo-1-[(1S,4R)-4-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione
SMILESCC(C)C(C)(C)[Si](C)(C)OC[C@@H]1C[C@H](n2cc(Br)c(=O)[nH]c2=O)C=C1CO
InChIInChI=1S/C19H31BrN2O4Si/c1-12(2)19(3,4)27(5,6)26-11-14-8-15(7-13(14)10-23)22-9-16(20)17(24)21-18(22)25/h7,9,12,14-15,23H,8,10-11H2,1-6H3,(H,21,24,25)/t14-,15+/m0/s1
InChIKeyZMJHXKGNKHDHJJ-LSDHHAIUSA-N
XLogP3.44
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,5S)-5-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-(2,4-dioxopyrimidin-1-yl)cyclopentene-1-carbaldehyde
CID 10045229
ethyl (E)-3-[(3R,5S)-5-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-(2,4-dioxopyrimidin-1-yl)cyclopenten-1-yl]prop-2-enoate
CID 10182296
1-[(2R,3R,4R)-3-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 163862001
1-[4-azido-5-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14311018
5-bromo-1-[(2R,4R,5R)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67126278
4-amino-5-bromo-1-[(2R,5S)-5-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-4-ethenyl-2,5-dihydrofuran-2-yl]pyrimidin-2-one
CID 10165769
actinium;1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 59082571
[(2R,4S,5R)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 118149146
[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 135391183
1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 557070
5-bromo-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 66760234
1-[(2R,3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22853714

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(1S,4R)-4-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1-[(1S,4R)-4-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione (CID 11294107) is 5-bromo-1-[(1S,4R)-4-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1-[(1S,4R)-4-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1-[(1S,4R)-4-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione is CC(C)C(C)(C)[Si](C)(C)OC[C@@H]1C[C@H](n2cc(Br)c(=O)[nH]c2=O)C=C1CO.
What is the InChIKey of 5-bromo-1-[(1S,4R)-4-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione?
The InChIKey is ZMJHXKGNKHDHJJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H31BrN2O4Si/c1-12(2)19(3,4)27(5,6)26-11-14-8-15(7-13(14)10-23)22-9-16(20)17(24)21-18(22)25/h7,9,12,14-15,23H,8,10-11H2,1-6H3,(H,21,24,25)/t14-,15+/m0/s1.
What are the key properties of 5-bromo-1-[(1S,4R)-4-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione?
5-bromo-1-[(1S,4R)-4-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione has a molecular weight of 459.46 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(1S,4R)-4-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-(hydroxymethyl)cyclopent-2-en-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 11294107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).