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

C18H12FN5O2 — CID 66931271

IUPAC3-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2nccc(Nc3c(F)ccc4c3OCO4)n2)c1
InChIInChI=1S/C18H12FN5O2/c19-13-4-5-14-17(26-10-25-14)16(13)23-15-6-7-21-18(24-15)22-12-3-1-2-11(8-12)9-20/h1-8H,10H2,(H2,21,22,23,24)
InChIKeyMJJWWRRGHBTTQL-UHFFFAOYSA-N
MW349.33 g/mol
LogP3.70
Rot. Bonds4

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

3-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 66931271) has the molecular formula C18H12FN5O2 and a molecular weight of 349.33 g/mol. Its IUPAC name is 3-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID66931271
Molecular FormulaC18H12FN5O2
Molecular Weight349.33 g/mol
Exact Mass349.10
IUPAC Name3-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2nccc(Nc3c(F)ccc4c3OCO4)n2)c1
InChIInChI=1S/C18H12FN5O2/c19-13-4-5-14-17(26-10-25-14)16(13)23-15-6-7-21-18(24-15)22-12-3-1-2-11(8-12)9-20/h1-8H,10H2,(H2,21,22,23,24)
InChIKeyMJJWWRRGHBTTQL-UHFFFAOYSA-N
XLogP3.70
TPSA92.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 53.70
H-Bond Donors ≤ 52
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]benzonitrile?
The IUPAC name of 3-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile (CID 66931271) is 3-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile is N#Cc1cccc(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]benzonitrile?
The InChIKey is MJJWWRRGHBTTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN5O2/c19-13-4-5-14-17(26-10-25-14)16(13)23-15-6-7-21-18(24-15)22-12-3-1-2-11(8-12)9-20/h1-8H,10H2,(H2,21,22,23,24).
What are the key properties of 3-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile?
3-[[4-[(5-fluoro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 349.33 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 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]benzonitrile is sourced from PubChem (CID 66931271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).