4-[2-(2-cyanoanilino)pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile

C23H18N8O — CID 146305115

IUPAC4-[2-(2-cyanoanilino)pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile
SMILESCC(Cn1cncn1)Oc1cc(-c2cnc(Nc3ccccc3C#N)nc2)ccc1C#N
InChIInChI=1S/C23H18N8O/c1-16(13-31-15-26-14-29-31)32-22-8-17(6-7-19(22)10-25)20-11-27-23(28-12-20)30-21-5-3-2-4-18(21)9-24/h2-8,11-12,14-16H,13H2,1H3,(H,27,28,30)
InChIKeyOMJVARJPGWBENM-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.69
Rot. Bonds7

About 4-[2-(2-cyanoanilino)pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile

4-[2-(2-cyanoanilino)pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile (PubChem CID 146305115) has the molecular formula C23H18N8O and a molecular weight of 422.45 g/mol. Its IUPAC name is 4-[2-(2-cyanoanilino)pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(2-cyanoanilino)pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile
PubChem CID146305115
Molecular FormulaC23H18N8O
Molecular Weight422.45 g/mol
Exact Mass422.16
IUPAC Name4-[2-(2-cyanoanilino)pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile
SMILESCC(Cn1cncn1)Oc1cc(-c2cnc(Nc3ccccc3C#N)nc2)ccc1C#N
InChIInChI=1S/C23H18N8O/c1-16(13-31-15-26-14-29-31)32-22-8-17(6-7-19(22)10-25)20-11-27-23(28-12-20)30-21-5-3-2-4-18(21)9-24/h2-8,11-12,14-16H,13H2,1H3,(H,27,28,30)
InChIKeyOMJVARJPGWBENM-UHFFFAOYSA-N
XLogP3.69
TPSA125.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-cyanoanilino)pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile?
The IUPAC name of 4-[2-(2-cyanoanilino)pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile (CID 146305115) is 4-[2-(2-cyanoanilino)pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile.
What is the SMILES notation for 4-[2-(2-cyanoanilino)pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile?
The canonical SMILES for 4-[2-(2-cyanoanilino)pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile is CC(Cn1cncn1)Oc1cc(-c2cnc(Nc3ccccc3C#N)nc2)ccc1C#N.
What is the InChIKey of 4-[2-(2-cyanoanilino)pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile?
The InChIKey is OMJVARJPGWBENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N8O/c1-16(13-31-15-26-14-29-31)32-22-8-17(6-7-19(22)10-25)20-11-27-23(28-12-20)30-21-5-3-2-4-18(21)9-24/h2-8,11-12,14-16H,13H2,1H3,(H,27,28,30).
What are the key properties of 4-[2-(2-cyanoanilino)pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile?
4-[2-(2-cyanoanilino)pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile has a molecular weight of 422.45 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-cyanoanilino)pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile is sourced from PubChem (CID 146305115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).