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

C19H30BrN3O3Si — CID 10165769

IUPAC4-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
SMILESC=CC1=C[C@H](n2cc(Br)c(N)nc2=O)O[C@@H]1CO[Si](C)(C)C(C)(C)C(C)C
InChIInChI=1S/C19H30BrN3O3Si/c1-8-13-9-16(23-10-14(20)17(21)22-18(23)24)26-15(13)11-25-27(6,7)19(4,5)12(2)3/h8-10,12,15-16H,1,11H2,2-7H3,(H2,21,22,24)/t15-,16-/m1/s1
InChIKeyCQOHBNWVXLEQJE-HZPDHXFCSA-N
MW456.46 g/mol
LogP4.26
Rot. Bonds7

About 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

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 (PubChem CID 10165769) has the molecular formula C19H30BrN3O3Si and a molecular weight of 456.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID10165769
Molecular FormulaC19H30BrN3O3Si
Molecular Weight456.46 g/mol
Exact Mass455.12
IUPAC Name4-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
SMILESC=CC1=C[C@H](n2cc(Br)c(N)nc2=O)O[C@@H]1CO[Si](C)(C)C(C)(C)C(C)C
InChIInChI=1S/C19H30BrN3O3Si/c1-8-13-9-16(23-10-14(20)17(21)22-18(23)24)26-15(13)11-25-27(6,7)19(4,5)12(2)3/h8-10,12,15-16H,1,11H2,2-7H3,(H2,21,22,24)/t15-,16-/m1/s1
InChIKeyCQOHBNWVXLEQJE-HZPDHXFCSA-N
XLogP4.26
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-bromo-1-[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 101170673
4-amino-5-bromo-1-[(2R)-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 118151131
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
[5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 21322743
4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-bromopyrimidin-2-one
CID 57305271
4-amino-5-bromo-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one
CID 170172674
4-amino-1-[(2R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-prop-2-enoxyoxolan-2-yl]-5-iodopyrimidin-2-one
CID 58060003
4-(15N)azanyl-1-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-2-oxo(315N)pyrimidine-5-carbaldehyde
CID 131709880
[[(2R,3S,4R,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 10218447
[[(2R,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87535753
1-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 163787834
S-[2-[[(2S,3R,4R,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-4-methoxy-3-methyloxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 89321655

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC1=C[C@H](n2cc(Br)c(N)nc2=O)O[C@@H]1CO[Si](C)(C)C(C)(C)C(C)C.
What is the InChIKey of 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?
The InChIKey is CQOHBNWVXLEQJE-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H30BrN3O3Si/c1-8-13-9-16(23-10-14(20)17(21)22-18(23)24)26-15(13)11-25-27(6,7)19(4,5)12(2)3/h8-10,12,15-16H,1,11H2,2-7H3,(H2,21,22,24)/t15-,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 456.46 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10165769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).