[3-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]methanol

C18H15FN4O3 — CID 66931102

IUPAC[3-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]methanol
SMILESOCc1cccc(Nc2nccc(Nc3c(F)ccc4c3OCO4)n2)c1
InChIInChI=1S/C18H15FN4O3/c19-13-4-5-14-17(26-10-25-14)16(13)22-15-6-7-20-18(23-15)21-12-3-1-2-11(8-12)9-24/h1-8,24H,9-10H2,(H2,20,21,22,23)
InChIKeyLGTYFIGAEOXNJM-UHFFFAOYSA-N
MW354.34 g/mol
LogP3.32
Rot. Bonds5

About [3-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]methanol

[3-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]methanol (PubChem CID 66931102) has the molecular formula C18H15FN4O3 and a molecular weight of 354.34 g/mol. Its IUPAC name is [3-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]methanol.

Molecular Properties

Compound Name[3-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]methanol
PubChem CID66931102
Molecular FormulaC18H15FN4O3
Molecular Weight354.34 g/mol
Exact Mass354.11
IUPAC Name[3-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]methanol
SMILESOCc1cccc(Nc2nccc(Nc3c(F)ccc4c3OCO4)n2)c1
InChIInChI=1S/C18H15FN4O3/c19-13-4-5-14-17(26-10-25-14)16(13)22-15-6-7-20-18(23-15)21-12-3-1-2-11(8-12)9-24/h1-8,24H,9-10H2,(H2,20,21,22,23)
InChIKeyLGTYFIGAEOXNJM-UHFFFAOYSA-N
XLogP3.32
TPSA88.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]methanol?
The IUPAC name of [3-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]methanol (CID 66931102) is [3-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]methanol.
What is the SMILES notation for [3-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]methanol?
The canonical SMILES for [3-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]methanol is OCc1cccc(Nc2nccc(Nc3c(F)ccc4c3OCO4)n2)c1.
What is the InChIKey of [3-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]methanol?
The InChIKey is LGTYFIGAEOXNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O3/c19-13-4-5-14-17(26-10-25-14)16(13)22-15-6-7-20-18(23-15)21-12-3-1-2-11(8-12)9-24/h1-8,24H,9-10H2,(H2,20,21,22,23).
What are the key properties of [3-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]methanol?
[3-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]methanol has a molecular weight of 354.34 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]methanol is sourced from PubChem (CID 66931102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).