1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]urea

C20H17F3N6O4 — CID 56946395

IUPAC1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]urea
SMILESO=C(NCc1ccc(-c2ccc(C(F)(F)F)nc2)cc1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1
InChIInChI=1S/C20H17F3N6O4/c21-20(22,23)16-6-5-14(8-24-16)13-3-1-12(2-4-13)7-25-18(30)26-15-9-28-10-17(29(31)32)27-19(28)33-11-15/h1-6,8,10,15H,7,9,11H2,(H2,25,26,30)/t15-/m0/s1
InChIKeyJAEHDKZTTQTTQR-HNNXBMFYSA-N
MW462.39 g/mol
LogP3.13
Rot. Bonds5

About 1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]urea

1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]urea (PubChem CID 56946395) has the molecular formula C20H17F3N6O4 and a molecular weight of 462.39 g/mol. Its IUPAC name is 1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]urea
PubChem CID56946395
Molecular FormulaC20H17F3N6O4
Molecular Weight462.39 g/mol
Exact Mass462.13
IUPAC Name1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]urea
SMILESO=C(NCc1ccc(-c2ccc(C(F)(F)F)nc2)cc1)N[C@@H]1COc2nc([N+](=O)[O-])cn2C1
InChIInChI=1S/C20H17F3N6O4/c21-20(22,23)16-6-5-14(8-24-16)13-3-1-12(2-4-13)7-25-18(30)26-15-9-28-10-17(29(31)32)27-19(28)33-11-15/h1-6,8,10,15H,7,9,11H2,(H2,25,26,30)/t15-/m0/s1
InChIKeyJAEHDKZTTQTTQR-HNNXBMFYSA-N
XLogP3.13
TPSA124.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 53.13
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-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]urea?
The IUPAC name of 1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]urea (CID 56946395) is 1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]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-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]urea?
The canonical SMILES for 1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]urea is O=C(NCc1ccc(-c2ccc(C(F)(F)F)nc2)cc1)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-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]urea?
The InChIKey is JAEHDKZTTQTTQR-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H17F3N6O4/c21-20(22,23)16-6-5-14(8-24-16)13-3-1-12(2-4-13)7-25-18(30)26-15-9-28-10-17(29(31)32)27-19(28)33-11-15/h1-6,8,10,15H,7,9,11H2,(H2,25,26,30)/t15-/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-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]urea?
1-[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]-3-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]urea has a molecular weight of 462.39 g/mol, XLogP of 3.13, 5 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-[[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]urea is sourced from PubChem (CID 56946395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).