4-[(5-methyl-4-naphthalen-2-yloxypyrimidin-2-yl)amino]benzonitrile

C22H16N4O — CID 25114981

IUPAC4-[(5-methyl-4-naphthalen-2-yloxypyrimidin-2-yl)amino]benzonitrile
SMILESCc1cnc(Nc2ccc(C#N)cc2)nc1Oc1ccc2ccccc2c1
InChIInChI=1S/C22H16N4O/c1-15-14-24-22(25-19-9-6-16(13-23)7-10-19)26-21(15)27-20-11-8-17-4-2-3-5-18(17)12-20/h2-12,14H,1H3,(H,24,25,26)
InChIKeyCTUUIXHIVLFVDG-UHFFFAOYSA-N
MW352.40 g/mol
LogP5.35
Rot. Bonds4

About 4-[(5-methyl-4-naphthalen-2-yloxypyrimidin-2-yl)amino]benzonitrile

4-[(5-methyl-4-naphthalen-2-yloxypyrimidin-2-yl)amino]benzonitrile (PubChem CID 25114981) has the molecular formula C22H16N4O and a molecular weight of 352.40 g/mol. Its IUPAC name is 4-[(5-methyl-4-naphthalen-2-yloxypyrimidin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(5-methyl-4-naphthalen-2-yloxypyrimidin-2-yl)amino]benzonitrile
PubChem CID25114981
Molecular FormulaC22H16N4O
Molecular Weight352.40 g/mol
Exact Mass352.13
IUPAC Name4-[(5-methyl-4-naphthalen-2-yloxypyrimidin-2-yl)amino]benzonitrile
SMILESCc1cnc(Nc2ccc(C#N)cc2)nc1Oc1ccc2ccccc2c1
InChIInChI=1S/C22H16N4O/c1-15-14-24-22(25-19-9-6-16(13-23)7-10-19)26-21(15)27-20-11-8-17-4-2-3-5-18(17)12-20/h2-12,14H,1H3,(H,24,25,26)
InChIKeyCTUUIXHIVLFVDG-UHFFFAOYSA-N
XLogP5.35
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.40
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-4-naphthalen-2-yloxypyrimidin-2-yl)amino]benzonitrile?
The IUPAC name of 4-[(5-methyl-4-naphthalen-2-yloxypyrimidin-2-yl)amino]benzonitrile (CID 25114981) is 4-[(5-methyl-4-naphthalen-2-yloxypyrimidin-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(5-methyl-4-naphthalen-2-yloxypyrimidin-2-yl)amino]benzonitrile?
The canonical SMILES for 4-[(5-methyl-4-naphthalen-2-yloxypyrimidin-2-yl)amino]benzonitrile is Cc1cnc(Nc2ccc(C#N)cc2)nc1Oc1ccc2ccccc2c1.
What is the InChIKey of 4-[(5-methyl-4-naphthalen-2-yloxypyrimidin-2-yl)amino]benzonitrile?
The InChIKey is CTUUIXHIVLFVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O/c1-15-14-24-22(25-19-9-6-16(13-23)7-10-19)26-21(15)27-20-11-8-17-4-2-3-5-18(17)12-20/h2-12,14H,1H3,(H,24,25,26).
What are the key properties of 4-[(5-methyl-4-naphthalen-2-yloxypyrimidin-2-yl)amino]benzonitrile?
4-[(5-methyl-4-naphthalen-2-yloxypyrimidin-2-yl)amino]benzonitrile has a molecular weight of 352.40 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-4-naphthalen-2-yloxypyrimidin-2-yl)amino]benzonitrile is sourced from PubChem (CID 25114981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).