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

C19H17FN4O3 — CID 66931563

IUPAC2-[4-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanol
SMILESOCCc1ccc(Nc2nccc(Nc3c(F)ccc4c3OCO4)n2)cc1
InChIInChI=1S/C19H17FN4O3/c20-14-5-6-15-18(27-11-26-15)17(14)23-16-7-9-21-19(24-16)22-13-3-1-12(2-4-13)8-10-25/h1-7,9,25H,8,10-11H2,(H2,21,22,23,24)
InChIKeyMAVJIRZHKTZNMS-UHFFFAOYSA-N
MW368.37 g/mol
LogP3.37
Rot. Bonds6

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

2-[4-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanol (PubChem CID 66931563) has the molecular formula C19H17FN4O3 and a molecular weight of 368.37 g/mol. Its IUPAC name is 2-[4-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanol.

Molecular Properties

Compound Name2-[4-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanol
PubChem CID66931563
Molecular FormulaC19H17FN4O3
Molecular Weight368.37 g/mol
Exact Mass368.13
IUPAC Name2-[4-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanol
SMILESOCCc1ccc(Nc2nccc(Nc3c(F)ccc4c3OCO4)n2)cc1
InChIInChI=1S/C19H17FN4O3/c20-14-5-6-15-18(27-11-26-15)17(14)23-16-7-9-21-19(24-16)22-13-3-1-12(2-4-13)8-10-25/h1-7,9,25H,8,10-11H2,(H2,21,22,23,24)
InChIKeyMAVJIRZHKTZNMS-UHFFFAOYSA-N
XLogP3.37
TPSA88.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanol?
The IUPAC name of 2-[4-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanol (CID 66931563) is 2-[4-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanol.
What is the SMILES notation for 2-[4-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanol?
The canonical SMILES for 2-[4-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanol is OCCc1ccc(Nc2nccc(Nc3c(F)ccc4c3OCO4)n2)cc1.
What is the InChIKey of 2-[4-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanol?
The InChIKey is MAVJIRZHKTZNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3/c20-14-5-6-15-18(27-11-26-15)17(14)23-16-7-9-21-19(24-16)22-13-3-1-12(2-4-13)8-10-25/h1-7,9,25H,8,10-11H2,(H2,21,22,23,24).
What are the key properties of 2-[4-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanol?
2-[4-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanol has a molecular weight of 368.37 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanol is sourced from PubChem (CID 66931563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).