1-[4-azido-5-(isocyanomethyl)oxolan-2-yl]pyrimidine-2,4-dione

C10H10N6O3 — CID 71340951

IUPAC1-[4-azido-5-(isocyanomethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILES[C-]#[N+]CC1OC(n2ccc(=O)[nH]c2=O)CC1N=[N+]=[N-]
InChIInChI=1S/C10H10N6O3/c1-12-5-7-6(14-15-11)4-9(19-7)16-3-2-8(17)13-10(16)18/h2-3,6-7,9H,4-5H2,(H,13,17,18)
InChIKeyIGAWFONCMKMKOH-UHFFFAOYSA-N
MW262.23 g/mol
LogP0.42
Rot. Bonds3

About 1-[4-azido-5-(isocyanomethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[4-azido-5-(isocyanomethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 71340951) has the molecular formula C10H10N6O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is 1-[4-azido-5-(isocyanomethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-azido-5-(isocyanomethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID71340951
Molecular FormulaC10H10N6O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name1-[4-azido-5-(isocyanomethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILES[C-]#[N+]CC1OC(n2ccc(=O)[nH]c2=O)CC1N=[N+]=[N-]
InChIInChI=1S/C10H10N6O3/c1-12-5-7-6(14-15-11)4-9(19-7)16-3-2-8(17)13-10(16)18/h2-3,6-7,9H,4-5H2,(H,13,17,18)
InChIKeyIGAWFONCMKMKOH-UHFFFAOYSA-N
XLogP0.42
TPSA117.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 10785196
1-[(2R,4S,5R)-4-azido-5-[[1,3-bis(sulfanylidene)isoindol-2-yl]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 10001839
[3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide
CID 14756134
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(4,5-13C2)oxolan-2-yl]pyrimidine-2,4-dione
CID 11183813
1-[(2R,5S)-3-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21145594
1-[(2S,3R,5R)-3-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 7179677
diiminoazanium;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 174696947
[(2R,3S,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 14842989
1-[(2R,5R)-4-chloro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67928982
1-[(2R,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21120134
(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolane-3-carbaldehyde
CID 3011752
1-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745

Frequently Asked Questions

What is the IUPAC name of 1-[4-azido-5-(isocyanomethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[4-azido-5-(isocyanomethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 71340951) is 1-[4-azido-5-(isocyanomethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-azido-5-(isocyanomethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[4-azido-5-(isocyanomethyl)oxolan-2-yl]pyrimidine-2,4-dione is [C-]#[N+]CC1OC(n2ccc(=O)[nH]c2=O)CC1N=[N+]=[N-].
What is the InChIKey of 1-[4-azido-5-(isocyanomethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is IGAWFONCMKMKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6O3/c1-12-5-7-6(14-15-11)4-9(19-7)16-3-2-8(17)13-10(16)18/h2-3,6-7,9H,4-5H2,(H,13,17,18).
What are the key properties of 1-[4-azido-5-(isocyanomethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[4-azido-5-(isocyanomethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 262.23 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-azido-5-(isocyanomethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 71340951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).