5-fluoro-2-[[(3-pyrimidin-4-yl-2-pyridinyl)amino]methyl]phenol

C16H13FN4O — CID 169452183

IUPAC5-fluoro-2-[[(3-pyrimidin-4-yl-2-pyridinyl)amino]methyl]phenol
SMILESOc1cc(F)ccc1CNc1ncccc1-c1ccncn1
InChIInChI=1S/C16H13FN4O/c17-12-4-3-11(15(22)8-12)9-20-16-13(2-1-6-19-16)14-5-7-18-10-21-14/h1-8,10,22H,9H2,(H,19,20)
InChIKeyGEXFOIODJDMVND-UHFFFAOYSA-N
MW296.31 g/mol
LogP3.00
Rot. Bonds4

About 5-fluoro-2-[[(3-pyrimidin-4-yl-2-pyridinyl)amino]methyl]phenol

5-fluoro-2-[[(3-pyrimidin-4-yl-2-pyridinyl)amino]methyl]phenol (PubChem CID 169452183) has the molecular formula C16H13FN4O and a molecular weight of 296.31 g/mol. Its IUPAC name is 5-fluoro-2-[[(3-pyrimidin-4-yl-2-pyridinyl)amino]methyl]phenol.

Molecular Properties

Compound Name5-fluoro-2-[[(3-pyrimidin-4-yl-2-pyridinyl)amino]methyl]phenol
PubChem CID169452183
Molecular FormulaC16H13FN4O
Molecular Weight296.31 g/mol
Exact Mass296.11
IUPAC Name5-fluoro-2-[[(3-pyrimidin-4-yl-2-pyridinyl)amino]methyl]phenol
SMILESOc1cc(F)ccc1CNc1ncccc1-c1ccncn1
InChIInChI=1S/C16H13FN4O/c17-12-4-3-11(15(22)8-12)9-20-16-13(2-1-6-19-16)14-5-7-18-10-21-14/h1-8,10,22H,9H2,(H,19,20)
InChIKeyGEXFOIODJDMVND-UHFFFAOYSA-N
XLogP3.00
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[(3-pyrimidin-4-yl-2-pyridinyl)amino]methyl]phenol?
The IUPAC name of 5-fluoro-2-[[(3-pyrimidin-4-yl-2-pyridinyl)amino]methyl]phenol (CID 169452183) is 5-fluoro-2-[[(3-pyrimidin-4-yl-2-pyridinyl)amino]methyl]phenol.
What is the SMILES notation for 5-fluoro-2-[[(3-pyrimidin-4-yl-2-pyridinyl)amino]methyl]phenol?
The canonical SMILES for 5-fluoro-2-[[(3-pyrimidin-4-yl-2-pyridinyl)amino]methyl]phenol is Oc1cc(F)ccc1CNc1ncccc1-c1ccncn1.
What is the InChIKey of 5-fluoro-2-[[(3-pyrimidin-4-yl-2-pyridinyl)amino]methyl]phenol?
The InChIKey is GEXFOIODJDMVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O/c17-12-4-3-11(15(22)8-12)9-20-16-13(2-1-6-19-16)14-5-7-18-10-21-14/h1-8,10,22H,9H2,(H,19,20).
What are the key properties of 5-fluoro-2-[[(3-pyrimidin-4-yl-2-pyridinyl)amino]methyl]phenol?
5-fluoro-2-[[(3-pyrimidin-4-yl-2-pyridinyl)amino]methyl]phenol has a molecular weight of 296.31 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[(3-pyrimidin-4-yl-2-pyridinyl)amino]methyl]phenol is sourced from PubChem (CID 169452183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).