1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]urea

C19H15F3N6O4 — CID 56946181

IUPAC1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]urea
SMILESO=C(Nc1cccc(-c2ccc(C(F)(F)F)nc2)c1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1
InChIInChI=1S/C19H15F3N6O4/c20-19(21,22)15-5-4-12(7-23-15)11-2-1-3-13(6-11)24-17(29)25-14-8-27-9-16(28(30)31)26-18(27)32-10-14/h1-7,9,14H,8,10H2,(H2,24,25,29)/t14-/m0/s1
InChIKeyMIISIOQDDUFVPG-AWEZNQCLSA-N
MW448.36 g/mol
LogP3.45
Rot. Bonds4

About 1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]urea

1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]urea (PubChem CID 56946181) has the molecular formula C19H15F3N6O4 and a molecular weight of 448.36 g/mol. Its IUPAC name is 1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]urea.

Molecular Properties

Compound Name1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]urea
PubChem CID56946181
Molecular FormulaC19H15F3N6O4
Molecular Weight448.36 g/mol
Exact Mass448.11
IUPAC Name1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]urea
SMILESO=C(Nc1cccc(-c2ccc(C(F)(F)F)nc2)c1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1
InChIInChI=1S/C19H15F3N6O4/c20-19(21,22)15-5-4-12(7-23-15)11-2-1-3-13(6-11)24-17(29)25-14-8-27-9-16(28(30)31)26-18(27)32-10-14/h1-7,9,14H,8,10H2,(H2,24,25,29)/t14-/m0/s1
InChIKeyMIISIOQDDUFVPG-AWEZNQCLSA-N
XLogP3.45
TPSA124.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]urea?
The IUPAC name of 1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]urea (CID 56946181) is 1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]urea.
What is the SMILES notation for 1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]urea?
The canonical SMILES for 1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]urea is O=C(Nc1cccc(-c2ccc(C(F)(F)F)nc2)c1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1.
What is the InChIKey of 1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]urea?
The InChIKey is MIISIOQDDUFVPG-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H15F3N6O4/c20-19(21,22)15-5-4-12(7-23-15)11-2-1-3-13(6-11)24-17(29)25-14-8-27-9-16(28(30)31)26-18(27)32-10-14/h1-7,9,14H,8,10H2,(H2,24,25,29)/t14-/m0/s1.
What are the key properties of 1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]urea?
1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]urea has a molecular weight of 448.36 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]urea is sourced from PubChem (CID 56946181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).