4-[[4-(2-benzoyl-5-methoxyphenoxy)pyrimidin-2-yl]amino]benzonitrile

C25H18N4O3 — CID 71740323

IUPAC4-[[4-(2-benzoyl-5-methoxyphenoxy)pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1ccc(C(=O)c2ccccc2)c(Oc2ccnc(Nc3ccc(C#N)cc3)n2)c1
InChIInChI=1S/C25H18N4O3/c1-31-20-11-12-21(24(30)18-5-3-2-4-6-18)22(15-20)32-23-13-14-27-25(29-23)28-19-9-7-17(16-26)8-10-19/h2-15H,1H3,(H,27,28,29)
InChIKeyZWRWCKHSIUQCQR-UHFFFAOYSA-N
MW422.44 g/mol
LogP5.12
Rot. Bonds7

About 4-[[4-(2-benzoyl-5-methoxyphenoxy)pyrimidin-2-yl]amino]benzonitrile

4-[[4-(2-benzoyl-5-methoxyphenoxy)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 71740323) has the molecular formula C25H18N4O3 and a molecular weight of 422.44 g/mol. Its IUPAC name is 4-[[4-(2-benzoyl-5-methoxyphenoxy)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2-benzoyl-5-methoxyphenoxy)pyrimidin-2-yl]amino]benzonitrile
PubChem CID71740323
Molecular FormulaC25H18N4O3
Molecular Weight422.44 g/mol
Exact Mass422.14
IUPAC Name4-[[4-(2-benzoyl-5-methoxyphenoxy)pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1ccc(C(=O)c2ccccc2)c(Oc2ccnc(Nc3ccc(C#N)cc3)n2)c1
InChIInChI=1S/C25H18N4O3/c1-31-20-11-12-21(24(30)18-5-3-2-4-6-18)22(15-20)32-23-13-14-27-25(29-23)28-19-9-7-17(16-26)8-10-19/h2-15H,1H3,(H,27,28,29)
InChIKeyZWRWCKHSIUQCQR-UHFFFAOYSA-N
XLogP5.12
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.44
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-benzoyl-5-methoxyphenoxy)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(2-benzoyl-5-methoxyphenoxy)pyrimidin-2-yl]amino]benzonitrile (CID 71740323) is 4-[[4-(2-benzoyl-5-methoxyphenoxy)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(2-benzoyl-5-methoxyphenoxy)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(2-benzoyl-5-methoxyphenoxy)pyrimidin-2-yl]amino]benzonitrile is COc1ccc(C(=O)c2ccccc2)c(Oc2ccnc(Nc3ccc(C#N)cc3)n2)c1.
What is the InChIKey of 4-[[4-(2-benzoyl-5-methoxyphenoxy)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is ZWRWCKHSIUQCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O3/c1-31-20-11-12-21(24(30)18-5-3-2-4-6-18)22(15-20)32-23-13-14-27-25(29-23)28-19-9-7-17(16-26)8-10-19/h2-15H,1H3,(H,27,28,29).
What are the key properties of 4-[[4-(2-benzoyl-5-methoxyphenoxy)pyrimidin-2-yl]amino]benzonitrile?
4-[[4-(2-benzoyl-5-methoxyphenoxy)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 422.44 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-benzoyl-5-methoxyphenoxy)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 71740323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).