[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]methanol

C18H17FN4O2 — CID 22060551

IUPAC[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]methanol
SMILESOCc1cccc(Nc2ncc(F)c(Nc3cccc(CO)c3)n2)c1
InChIInChI=1S/C18H17FN4O2/c19-16-9-20-18(22-15-6-2-4-13(8-15)11-25)23-17(16)21-14-5-1-3-12(7-14)10-24/h1-9,24-25H,10-11H2,(H2,20,21,22,23)
InChIKeyRDWJQZSHSJFASX-UHFFFAOYSA-N
MW340.36 g/mol
LogP3.09
Rot. Bonds6

About [3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]methanol

[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]methanol (PubChem CID 22060551) has the molecular formula C18H17FN4O2 and a molecular weight of 340.36 g/mol. Its IUPAC name is [3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]methanol.

Molecular Properties

Compound Name[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]methanol
PubChem CID22060551
Molecular FormulaC18H17FN4O2
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Name[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]methanol
SMILESOCc1cccc(Nc2ncc(F)c(Nc3cccc(CO)c3)n2)c1
InChIInChI=1S/C18H17FN4O2/c19-16-9-20-18(22-15-6-2-4-13(8-15)11-25)23-17(16)21-14-5-1-3-12(7-14)10-24/h1-9,24-25H,10-11H2,(H2,20,21,22,23)
InChIKeyRDWJQZSHSJFASX-UHFFFAOYSA-N
XLogP3.09
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]methanol?
The IUPAC name of [3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]methanol (CID 22060551) is [3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]methanol.
What is the SMILES notation for [3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]methanol?
The canonical SMILES for [3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]methanol is OCc1cccc(Nc2ncc(F)c(Nc3cccc(CO)c3)n2)c1.
What is the InChIKey of [3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]methanol?
The InChIKey is RDWJQZSHSJFASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2/c19-16-9-20-18(22-15-6-2-4-13(8-15)11-25)23-17(16)21-14-5-1-3-12(7-14)10-24/h1-9,24-25H,10-11H2,(H2,20,21,22,23).
What are the key properties of [3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]methanol?
[3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]methanol has a molecular weight of 340.36 g/mol, XLogP of 3.09, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-fluoro-2-[3-(hydroxymethyl)anilino]pyrimidin-4-yl]amino]phenyl]methanol is sourced from PubChem (CID 22060551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).