1-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-methoxy-5-methyl-1,3-diazinane-2,4-dione

C11H18BrN3O5 — CID 18401422

IUPAC1-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-methoxy-5-methyl-1,3-diazinane-2,4-dione
SMILESCOC1N(C2CC(N)C(CO)O2)C(=O)NC(=O)C1(C)Br
InChIInChI=1S/C11H18BrN3O5/c1-11(12)8(17)14-10(18)15(9(11)19-2)7-3-5(13)6(4-16)20-7/h5-7,9,16H,3-4,13H2,1-2H3,(H,14,17,18)
InChIKeyGNEVPQMLPYMUPG-UHFFFAOYSA-N
MW352.19 g/mol
LogP-0.90
Rot. Bonds3

About 1-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-methoxy-5-methyl-1,3-diazinane-2,4-dione

1-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-methoxy-5-methyl-1,3-diazinane-2,4-dione (PubChem CID 18401422) has the molecular formula C11H18BrN3O5 and a molecular weight of 352.19 g/mol. Its IUPAC name is 1-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-methoxy-5-methyl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-methoxy-5-methyl-1,3-diazinane-2,4-dione
PubChem CID18401422
Molecular FormulaC11H18BrN3O5
Molecular Weight352.19 g/mol
Exact Mass351.04
IUPAC Name1-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-methoxy-5-methyl-1,3-diazinane-2,4-dione
SMILESCOC1N(C2CC(N)C(CO)O2)C(=O)NC(=O)C1(C)Br
InChIInChI=1S/C11H18BrN3O5/c1-11(12)8(17)14-10(18)15(9(11)19-2)7-3-5(13)6(4-16)20-7/h5-7,9,16H,3-4,13H2,1-2H3,(H,14,17,18)
InChIKeyGNEVPQMLPYMUPG-UHFFFAOYSA-N
XLogP-0.90
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5R,6R)-5-bromo-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxy-5-methyl-1,3-diazinane-2,4-dione
CID 70133379
(5R,6R)-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-6-methoxy-1,3-diazinane-2,4-dione
CID 10525815
(5S,6S)-6-azido-5-bromo-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 56606808
[(2R,3S,5R)-2-(hydroxymethyl)-5-[(6R)-6-methyl-3,5-dioxo-7-oxa-2,4-diazabicyclo[4.1.0]heptan-2-yl]oxolan-3-yl] acetate
CID 100950516
(5R,6R)-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-ethoxy-5-methyl-(214C)1,3-diazinane-2,4-dione
CID 10668314
1-[(2R,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21120134
[3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-5-methyl-2,6-dioxo-1,3-diazinan-4-yl] acetate
CID 91352794
3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,5-dimethyl-4H-pyrimidin-4-ide-2,6-dione;yttrium
CID 161020440
1-[(2R,4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione
CID 14430116
1-[(4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118311659
[(2R,3S,5R)-5-[(5R,6R)-5-bromo-6-ethoxy-5-ethyl-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl pentanoate
CID 10479607
[(2R,3S,5R)-3-hydroxy-5-[(1S,6R)-6-methyl-3,5-dioxo-7-oxa-2,4-diazabicyclo[4.1.0]heptan-2-yl]oxolan-2-yl]methyl acetate
CID 10494427

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-methoxy-5-methyl-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-methoxy-5-methyl-1,3-diazinane-2,4-dione (CID 18401422) is 1-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-methoxy-5-methyl-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-methoxy-5-methyl-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-methoxy-5-methyl-1,3-diazinane-2,4-dione is COC1N(C2CC(N)C(CO)O2)C(=O)NC(=O)C1(C)Br.
What is the InChIKey of 1-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-methoxy-5-methyl-1,3-diazinane-2,4-dione?
The InChIKey is GNEVPQMLPYMUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O5/c1-11(12)8(17)14-10(18)15(9(11)19-2)7-3-5(13)6(4-16)20-7/h5-7,9,16H,3-4,13H2,1-2H3,(H,14,17,18).
What are the key properties of 1-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-methoxy-5-methyl-1,3-diazinane-2,4-dione?
1-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-methoxy-5-methyl-1,3-diazinane-2,4-dione has a molecular weight of 352.19 g/mol, XLogP of -0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-methoxy-5-methyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 18401422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).