4-[[4-[4-chloro-2-(2-methylbenzoyl)phenoxy]-5-methylpyrimidin-2-yl]amino]benzonitrile

C26H19ClN4O2 — CID 71740574

IUPAC4-[[4-[4-chloro-2-(2-methylbenzoyl)phenoxy]-5-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1ccccc1C(=O)c1cc(Cl)ccc1Oc1nc(Nc2ccc(C#N)cc2)ncc1C
InChIInChI=1S/C26H19ClN4O2/c1-16-5-3-4-6-21(16)24(32)22-13-19(27)9-12-23(22)33-25-17(2)15-29-26(31-25)30-20-10-7-18(14-28)8-11-20/h3-13,15H,1-2H3,(H,29,30,31)
InChIKeyNQRIFYRSFZYWPM-UHFFFAOYSA-N
MW454.92 g/mol
LogP6.39
Rot. Bonds6

About 4-[[4-[4-chloro-2-(2-methylbenzoyl)phenoxy]-5-methylpyrimidin-2-yl]amino]benzonitrile

4-[[4-[4-chloro-2-(2-methylbenzoyl)phenoxy]-5-methylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 71740574) has the molecular formula C26H19ClN4O2 and a molecular weight of 454.92 g/mol. Its IUPAC name is 4-[[4-[4-chloro-2-(2-methylbenzoyl)phenoxy]-5-methylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-chloro-2-(2-methylbenzoyl)phenoxy]-5-methylpyrimidin-2-yl]amino]benzonitrile
PubChem CID71740574
Molecular FormulaC26H19ClN4O2
Molecular Weight454.92 g/mol
Exact Mass454.12
IUPAC Name4-[[4-[4-chloro-2-(2-methylbenzoyl)phenoxy]-5-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1ccccc1C(=O)c1cc(Cl)ccc1Oc1nc(Nc2ccc(C#N)cc2)ncc1C
InChIInChI=1S/C26H19ClN4O2/c1-16-5-3-4-6-21(16)24(32)22-13-19(27)9-12-23(22)33-25-17(2)15-29-26(31-25)30-20-10-7-18(14-28)8-11-20/h3-13,15H,1-2H3,(H,29,30,31)
InChIKeyNQRIFYRSFZYWPM-UHFFFAOYSA-N
XLogP6.39
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.92
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-chloro-2-(2-methylbenzoyl)phenoxy]-5-methylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-chloro-2-(2-methylbenzoyl)phenoxy]-5-methylpyrimidin-2-yl]amino]benzonitrile (CID 71740574) is 4-[[4-[4-chloro-2-(2-methylbenzoyl)phenoxy]-5-methylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-chloro-2-(2-methylbenzoyl)phenoxy]-5-methylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-chloro-2-(2-methylbenzoyl)phenoxy]-5-methylpyrimidin-2-yl]amino]benzonitrile is Cc1ccccc1C(=O)c1cc(Cl)ccc1Oc1nc(Nc2ccc(C#N)cc2)ncc1C.
What is the InChIKey of 4-[[4-[4-chloro-2-(2-methylbenzoyl)phenoxy]-5-methylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is NQRIFYRSFZYWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN4O2/c1-16-5-3-4-6-21(16)24(32)22-13-19(27)9-12-23(22)33-25-17(2)15-29-26(31-25)30-20-10-7-18(14-28)8-11-20/h3-13,15H,1-2H3,(H,29,30,31).
What are the key properties of 4-[[4-[4-chloro-2-(2-methylbenzoyl)phenoxy]-5-methylpyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-chloro-2-(2-methylbenzoyl)phenoxy]-5-methylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 454.92 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-chloro-2-(2-methylbenzoyl)phenoxy]-5-methylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 71740574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).