(6S)-6-(5-bromo-4-methoxypyrimidin-2-yl)oxy-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

C11H10BrN5O5 — CID 68545745

IUPAC(6S)-6-(5-bromo-4-methoxypyrimidin-2-yl)oxy-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESCOc1nc(O[C@@H]2COc3nc([N+](=O)[O-])cn3C2)ncc1Br
InChIInChI=1S/C11H10BrN5O5/c1-20-9-7(12)2-13-10(15-9)22-6-3-16-4-8(17(18)19)14-11(16)21-5-6/h2,4,6H,3,5H2,1H3/t6-/m0/s1
InChIKeyLHMNWZJGJQTFAK-LURJTMIESA-N
MW372.14 g/mol
LogP1.19
Rot. Bonds4

About (6S)-6-(5-bromo-4-methoxypyrimidin-2-yl)oxy-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

(6S)-6-(5-bromo-4-methoxypyrimidin-2-yl)oxy-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PubChem CID 68545745) has the molecular formula C11H10BrN5O5 and a molecular weight of 372.14 g/mol. Its IUPAC name is (6S)-6-(5-bromo-4-methoxypyrimidin-2-yl)oxy-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.

Molecular Properties

Compound Name(6S)-6-(5-bromo-4-methoxypyrimidin-2-yl)oxy-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
PubChem CID68545745
Molecular FormulaC11H10BrN5O5
Molecular Weight372.14 g/mol
Exact Mass370.99
IUPAC Name(6S)-6-(5-bromo-4-methoxypyrimidin-2-yl)oxy-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESCOc1nc(O[C@@H]2COc3nc([N+](=O)[O-])cn3C2)ncc1Br
InChIInChI=1S/C11H10BrN5O5/c1-20-9-7(12)2-13-10(15-9)22-6-3-16-4-8(17(18)19)14-11(16)21-5-6/h2,4,6H,3,5H2,1H3/t6-/m0/s1
InChIKeyLHMNWZJGJQTFAK-LURJTMIESA-N
XLogP1.19
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.14
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(5-bromo-4-methoxypyrimidin-2-yl)oxy-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The IUPAC name of (6S)-6-(5-bromo-4-methoxypyrimidin-2-yl)oxy-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (CID 68545745) is (6S)-6-(5-bromo-4-methoxypyrimidin-2-yl)oxy-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.
What is the SMILES notation for (6S)-6-(5-bromo-4-methoxypyrimidin-2-yl)oxy-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The canonical SMILES for (6S)-6-(5-bromo-4-methoxypyrimidin-2-yl)oxy-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is COc1nc(O[C@@H]2COc3nc([N+](=O)[O-])cn3C2)ncc1Br.
What is the InChIKey of (6S)-6-(5-bromo-4-methoxypyrimidin-2-yl)oxy-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The InChIKey is LHMNWZJGJQTFAK-LURJTMIESA-N. The full InChI is InChI=1S/C11H10BrN5O5/c1-20-9-7(12)2-13-10(15-9)22-6-3-16-4-8(17(18)19)14-11(16)21-5-6/h2,4,6H,3,5H2,1H3/t6-/m0/s1.
What are the key properties of (6S)-6-(5-bromo-4-methoxypyrimidin-2-yl)oxy-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
(6S)-6-(5-bromo-4-methoxypyrimidin-2-yl)oxy-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine has a molecular weight of 372.14 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(5-bromo-4-methoxypyrimidin-2-yl)oxy-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 68545745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).