3-[[5-fluoro-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]phenol

C16H14FN5O — CID 22060920

IUPAC3-[[5-fluoro-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]phenol
SMILESOc1cccc(Nc2nc(NCc3ccccn3)ncc2F)c1
InChIInChI=1S/C16H14FN5O/c17-14-10-20-16(19-9-12-4-1-2-7-18-12)22-15(14)21-11-5-3-6-13(23)8-11/h1-8,10,23H,9H2,(H2,19,20,21,22)
InChIKeyPSGNVCVNXRFLMZ-UHFFFAOYSA-N
MW311.32 g/mol
LogP3.07
Rot. Bonds5

About 3-[[5-fluoro-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]phenol

3-[[5-fluoro-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]phenol (PubChem CID 22060920) has the molecular formula C16H14FN5O and a molecular weight of 311.32 g/mol. Its IUPAC name is 3-[[5-fluoro-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name3-[[5-fluoro-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]phenol
PubChem CID22060920
Molecular FormulaC16H14FN5O
Molecular Weight311.32 g/mol
Exact Mass311.12
IUPAC Name3-[[5-fluoro-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]phenol
SMILESOc1cccc(Nc2nc(NCc3ccccn3)ncc2F)c1
InChIInChI=1S/C16H14FN5O/c17-14-10-20-16(19-9-12-4-1-2-7-18-12)22-15(14)21-11-5-3-6-13(23)8-11/h1-8,10,23H,9H2,(H2,19,20,21,22)
InChIKeyPSGNVCVNXRFLMZ-UHFFFAOYSA-N
XLogP3.07
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]phenol?
The IUPAC name of 3-[[5-fluoro-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]phenol (CID 22060920) is 3-[[5-fluoro-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 3-[[5-fluoro-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]phenol?
The canonical SMILES for 3-[[5-fluoro-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]phenol is Oc1cccc(Nc2nc(NCc3ccccn3)ncc2F)c1.
What is the InChIKey of 3-[[5-fluoro-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]phenol?
The InChIKey is PSGNVCVNXRFLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O/c17-14-10-20-16(19-9-12-4-1-2-7-18-12)22-15(14)21-11-5-3-6-13(23)8-11/h1-8,10,23H,9H2,(H2,19,20,21,22).
What are the key properties of 3-[[5-fluoro-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]phenol?
3-[[5-fluoro-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]phenol has a molecular weight of 311.32 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 22060920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).