4-[[4-(6-bromonaphthalen-2-yl)oxypyrimidin-2-yl]amino]benzonitrile

C21H13BrN4O — CID 25115206

IUPAC4-[[4-(6-bromonaphthalen-2-yl)oxypyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Oc3ccc4cc(Br)ccc4c3)n2)cc1
InChIInChI=1S/C21H13BrN4O/c22-17-5-3-16-12-19(8-4-15(16)11-17)27-20-9-10-24-21(26-20)25-18-6-1-14(13-23)2-7-18/h1-12H,(H,24,25,26)
InChIKeyNPTSZIXOXFYMJT-UHFFFAOYSA-N
MW417.27 g/mol
LogP5.80
Rot. Bonds4

About 4-[[4-(6-bromonaphthalen-2-yl)oxypyrimidin-2-yl]amino]benzonitrile

4-[[4-(6-bromonaphthalen-2-yl)oxypyrimidin-2-yl]amino]benzonitrile (PubChem CID 25115206) has the molecular formula C21H13BrN4O and a molecular weight of 417.27 g/mol. Its IUPAC name is 4-[[4-(6-bromonaphthalen-2-yl)oxypyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(6-bromonaphthalen-2-yl)oxypyrimidin-2-yl]amino]benzonitrile
PubChem CID25115206
Molecular FormulaC21H13BrN4O
Molecular Weight417.27 g/mol
Exact Mass416.03
IUPAC Name4-[[4-(6-bromonaphthalen-2-yl)oxypyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(Oc3ccc4cc(Br)ccc4c3)n2)cc1
InChIInChI=1S/C21H13BrN4O/c22-17-5-3-16-12-19(8-4-15(16)11-17)27-20-9-10-24-21(26-20)25-18-6-1-14(13-23)2-7-18/h1-12H,(H,24,25,26)
InChIKeyNPTSZIXOXFYMJT-UHFFFAOYSA-N
XLogP5.80
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.27
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(6-bromonaphthalen-2-yl)oxypyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(6-bromonaphthalen-2-yl)oxypyrimidin-2-yl]amino]benzonitrile (CID 25115206) is 4-[[4-(6-bromonaphthalen-2-yl)oxypyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(6-bromonaphthalen-2-yl)oxypyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(6-bromonaphthalen-2-yl)oxypyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nccc(Oc3ccc4cc(Br)ccc4c3)n2)cc1.
What is the InChIKey of 4-[[4-(6-bromonaphthalen-2-yl)oxypyrimidin-2-yl]amino]benzonitrile?
The InChIKey is NPTSZIXOXFYMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrN4O/c22-17-5-3-16-12-19(8-4-15(16)11-17)27-20-9-10-24-21(26-20)25-18-6-1-14(13-23)2-7-18/h1-12H,(H,24,25,26).
What are the key properties of 4-[[4-(6-bromonaphthalen-2-yl)oxypyrimidin-2-yl]amino]benzonitrile?
4-[[4-(6-bromonaphthalen-2-yl)oxypyrimidin-2-yl]amino]benzonitrile has a molecular weight of 417.27 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(6-bromonaphthalen-2-yl)oxypyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 25115206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).