(6S)-2-nitro-6-[2-[5-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]oxyethoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

C18H15F3N6O5 — CID 54757720

IUPAC(6S)-2-nitro-6-[2-[5-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]oxyethoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](OCCOc1ncc(-c3ccc(C(F)(F)F)nc3)cn1)C2
InChIInChI=1S/C18H15F3N6O5/c19-18(20,21)14-2-1-11(5-22-14)12-6-23-16(24-7-12)31-4-3-30-13-8-26-9-15(27(28)29)25-17(26)32-10-13/h1-2,5-7,9,13H,3-4,8,10H2/t13-/m0/s1
InChIKeyNRXIMYZYYGBBII-ZDUSSCGKSA-N
MW452.35 g/mol
LogP2.52
Rot. Bonds7

About (6S)-2-nitro-6-[2-[5-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]oxyethoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

(6S)-2-nitro-6-[2-[5-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]oxyethoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PubChem CID 54757720) has the molecular formula C18H15F3N6O5 and a molecular weight of 452.35 g/mol. Its IUPAC name is (6S)-2-nitro-6-[2-[5-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]oxyethoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.

Molecular Properties

Compound Name(6S)-2-nitro-6-[2-[5-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]oxyethoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
PubChem CID54757720
Molecular FormulaC18H15F3N6O5
Molecular Weight452.35 g/mol
Exact Mass452.11
IUPAC Name(6S)-2-nitro-6-[2-[5-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]oxyethoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](OCCOc1ncc(-c3ccc(C(F)(F)F)nc3)cn1)C2
InChIInChI=1S/C18H15F3N6O5/c19-18(20,21)14-2-1-11(5-22-14)12-6-23-16(24-7-12)31-4-3-30-13-8-26-9-15(27(28)29)25-17(26)32-10-13/h1-2,5-7,9,13H,3-4,8,10H2/t13-/m0/s1
InChIKeyNRXIMYZYYGBBII-ZDUSSCGKSA-N
XLogP2.52
TPSA127.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-2-nitro-6-[2-[5-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]oxyethoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The IUPAC name of (6S)-2-nitro-6-[2-[5-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]oxyethoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (CID 54757720) is (6S)-2-nitro-6-[2-[5-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]oxyethoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.
What is the SMILES notation for (6S)-2-nitro-6-[2-[5-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]oxyethoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The canonical SMILES for (6S)-2-nitro-6-[2-[5-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]oxyethoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCCOc1ncc(-c3ccc(C(F)(F)F)nc3)cn1)C2.
What is the InChIKey of (6S)-2-nitro-6-[2-[5-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]oxyethoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The InChIKey is NRXIMYZYYGBBII-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H15F3N6O5/c19-18(20,21)14-2-1-11(5-22-14)12-6-23-16(24-7-12)31-4-3-30-13-8-26-9-15(27(28)29)25-17(26)32-10-13/h1-2,5-7,9,13H,3-4,8,10H2/t13-/m0/s1.
What are the key properties of (6S)-2-nitro-6-[2-[5-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]oxyethoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
(6S)-2-nitro-6-[2-[5-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]oxyethoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine has a molecular weight of 452.35 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-nitro-6-[2-[5-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]oxyethoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 54757720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).