(2R,3R,4R,5S)-2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

C25H33F3N6O11 — CID 165180248

IUPAC(2R,3R,4R,5S)-2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESO=[N+]([O-])c1ccc(NCCOCCOCCOCCOC[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)c([N+](=O)[O-])c1
InChIInChI=1S/C25H33F3N6O11/c26-25(27,28)21-3-4-30-24(32-21)31-18-14-45-20(23(36)22(18)35)15-44-12-11-43-10-9-42-8-7-41-6-5-29-17-2-1-16(33(37)38)13-19(17)34(39)40/h1-4,13,18,20,22-23,29,35-36H,5-12,14-15H2,(H,30,31,32)/t18-,20+,22+,23-/m0/s1
InChIKeyPVZRKEMWHKKQJV-WJFJTQNHSA-N
MW650.56 g/mol
LogP1.39
Rot. Bonds19

About (2R,3R,4R,5S)-2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (PubChem CID 165180248) has the molecular formula C25H33F3N6O11 and a molecular weight of 650.56 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
PubChem CID165180248
Molecular FormulaC25H33F3N6O11
Molecular Weight650.56 g/mol
Exact Mass650.22
IUPAC Name(2R,3R,4R,5S)-2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILESO=[N+]([O-])c1ccc(NCCOCCOCCOCCOC[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)c([N+](=O)[O-])c1
InChIInChI=1S/C25H33F3N6O11/c26-25(27,28)21-3-4-30-24(32-21)31-18-14-45-20(23(36)22(18)35)15-44-12-11-43-10-9-42-8-7-41-6-5-29-17-2-1-16(33(37)38)13-19(17)34(39)40/h1-4,13,18,20,22-23,29,35-36H,5-12,14-15H2,(H,30,31,32)/t18-,20+,22+,23-/m0/s1
InChIKeyPVZRKEMWHKKQJV-WJFJTQNHSA-N
XLogP1.39
TPSA222.73 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.56
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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'}

Analyze (2R,3R,4R,5S)-2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (CID 165180248) is (2R,3R,4R,5S)-2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is O=[N+]([O-])c1ccc(NCCOCCOCCOCCOC[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)c([N+](=O)[O-])c1.
What is the InChIKey of (2R,3R,4R,5S)-2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The InChIKey is PVZRKEMWHKKQJV-WJFJTQNHSA-N. The full InChI is InChI=1S/C25H33F3N6O11/c26-25(27,28)21-3-4-30-24(32-21)31-18-14-45-20(23(36)22(18)35)15-44-12-11-43-10-9-42-8-7-41-6-5-29-17-2-1-16(33(37)38)13-19(17)34(39)40/h1-4,13,18,20,22-23,29,35-36H,5-12,14-15H2,(H,30,31,32)/t18-,20+,22+,23-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol has a molecular weight of 650.56 g/mol, XLogP of 1.39, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 165180248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).