2-[[2-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid

C18H14F3N5O6 — CID 44521953

IUPAC2-[[2-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=[N+]([O-])c1cnc(Nc2ccccc2O)nc1Nc1ccccc1O
InChIInChI=1S/C16H13N5O4.C2HF3O2/c22-13-7-3-1-5-10(13)18-15-12(21(24)25)9-17-16(20-15)19-11-6-2-4-8-14(11)23;3-2(4,5)1(6)7/h1-9,22-23H,(H2,17,18,19,20);(H,6,7)
InChIKeyLZQZRLGSSNKZRQ-UHFFFAOYSA-N
MW453.33 g/mol
LogP3.92
Rot. Bonds5

About 2-[[2-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid

2-[[2-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid (PubChem CID 44521953) has the molecular formula C18H14F3N5O6 and a molecular weight of 453.33 g/mol. Its IUPAC name is 2-[[2-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[2-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid
PubChem CID44521953
Molecular FormulaC18H14F3N5O6
Molecular Weight453.33 g/mol
Exact Mass453.09
IUPAC Name2-[[2-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=[N+]([O-])c1cnc(Nc2ccccc2O)nc1Nc1ccccc1O
InChIInChI=1S/C16H13N5O4.C2HF3O2/c22-13-7-3-1-5-10(13)18-15-12(21(24)25)9-17-16(20-15)19-11-6-2-4-8-14(11)23;3-2(4,5)1(6)7/h1-9,22-23H,(H2,17,18,19,20);(H,6,7)
InChIKeyLZQZRLGSSNKZRQ-UHFFFAOYSA-N
XLogP3.92
TPSA170.74 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.33
LogP ≤ 53.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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 2-[[2-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[2-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid (CID 44521953) is 2-[[2-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[2-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[2-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=[N+]([O-])c1cnc(Nc2ccccc2O)nc1Nc1ccccc1O.
What is the InChIKey of 2-[[2-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid?
The InChIKey is LZQZRLGSSNKZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O4.C2HF3O2/c22-13-7-3-1-5-10(13)18-15-12(21(24)25)9-17-16(20-15)19-11-6-2-4-8-14(11)23;3-2(4,5)1(6)7/h1-9,22-23H,(H2,17,18,19,20);(H,6,7).
What are the key properties of 2-[[2-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid?
2-[[2-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid has a molecular weight of 453.33 g/mol, XLogP of 3.92, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-hydroxyanilino)-5-nitropyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44521953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).