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

C17H15FN4O — CID 171807270

IUPAC5-fluoro-2-[[[3-(5-methylpyrimidin-2-yl)-2-pyridinyl]amino]methyl]phenol
SMILESCc1cnc(-c2cccnc2NCc2ccc(F)cc2O)nc1
InChIInChI=1S/C17H15FN4O/c1-11-8-20-17(21-9-11)14-3-2-6-19-16(14)22-10-12-4-5-13(18)7-15(12)23/h2-9,23H,10H2,1H3,(H,19,22)
InChIKeyQCJANTAYZITGBQ-UHFFFAOYSA-N
MW310.33 g/mol
LogP3.30
Rot. Bonds4

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

5-fluoro-2-[[[3-(5-methylpyrimidin-2-yl)-2-pyridinyl]amino]methyl]phenol (PubChem CID 171807270) has the molecular formula C17H15FN4O and a molecular weight of 310.33 g/mol. Its IUPAC name is 5-fluoro-2-[[[3-(5-methylpyrimidin-2-yl)-2-pyridinyl]amino]methyl]phenol.

Molecular Properties

Compound Name5-fluoro-2-[[[3-(5-methylpyrimidin-2-yl)-2-pyridinyl]amino]methyl]phenol
PubChem CID171807270
Molecular FormulaC17H15FN4O
Molecular Weight310.33 g/mol
Exact Mass310.12
IUPAC Name5-fluoro-2-[[[3-(5-methylpyrimidin-2-yl)-2-pyridinyl]amino]methyl]phenol
SMILESCc1cnc(-c2cccnc2NCc2ccc(F)cc2O)nc1
InChIInChI=1S/C17H15FN4O/c1-11-8-20-17(21-9-11)14-3-2-6-19-16(14)22-10-12-4-5-13(18)7-15(12)23/h2-9,23H,10H2,1H3,(H,19,22)
InChIKeyQCJANTAYZITGBQ-UHFFFAOYSA-N
XLogP3.30
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 53.30
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-(5-methylpyrimidin-2-yl)-2-pyridinyl]amino]methyl]phenol?
The IUPAC name of 5-fluoro-2-[[[3-(5-methylpyrimidin-2-yl)-2-pyridinyl]amino]methyl]phenol (CID 171807270) is 5-fluoro-2-[[[3-(5-methylpyrimidin-2-yl)-2-pyridinyl]amino]methyl]phenol.
What is the SMILES notation for 5-fluoro-2-[[[3-(5-methylpyrimidin-2-yl)-2-pyridinyl]amino]methyl]phenol?
The canonical SMILES for 5-fluoro-2-[[[3-(5-methylpyrimidin-2-yl)-2-pyridinyl]amino]methyl]phenol is Cc1cnc(-c2cccnc2NCc2ccc(F)cc2O)nc1.
What is the InChIKey of 5-fluoro-2-[[[3-(5-methylpyrimidin-2-yl)-2-pyridinyl]amino]methyl]phenol?
The InChIKey is QCJANTAYZITGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O/c1-11-8-20-17(21-9-11)14-3-2-6-19-16(14)22-10-12-4-5-13(18)7-15(12)23/h2-9,23H,10H2,1H3,(H,19,22).
What are the key properties of 5-fluoro-2-[[[3-(5-methylpyrimidin-2-yl)-2-pyridinyl]amino]methyl]phenol?
5-fluoro-2-[[[3-(5-methylpyrimidin-2-yl)-2-pyridinyl]amino]methyl]phenol has a molecular weight of 310.33 g/mol, XLogP of 3.30, 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-(5-methylpyrimidin-2-yl)-2-pyridinyl]amino]methyl]phenol is sourced from PubChem (CID 171807270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).