4-[[4-[4-chloro-2-(3,5-dimethylbenzoyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile

C26H19ClN4O2 — CID 71740321

IUPAC4-[[4-[4-chloro-2-(3,5-dimethylbenzoyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(C)cc(C(=O)c2cc(Cl)ccc2Oc2ccnc(Nc3ccc(C#N)cc3)n2)c1
InChIInChI=1S/C26H19ClN4O2/c1-16-11-17(2)13-19(12-16)25(32)22-14-20(27)5-8-23(22)33-24-9-10-29-26(31-24)30-21-6-3-18(15-28)4-7-21/h3-14H,1-2H3,(H,29,30,31)
InChIKeyVLLNRFFIUGTTOF-UHFFFAOYSA-N
MW454.92 g/mol
LogP6.39
Rot. Bonds6

About 4-[[4-[4-chloro-2-(3,5-dimethylbenzoyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[4-chloro-2-(3,5-dimethylbenzoyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 71740321) has the molecular formula C26H19ClN4O2 and a molecular weight of 454.92 g/mol. Its IUPAC name is 4-[[4-[4-chloro-2-(3,5-dimethylbenzoyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-chloro-2-(3,5-dimethylbenzoyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile
PubChem CID71740321
Molecular FormulaC26H19ClN4O2
Molecular Weight454.92 g/mol
Exact Mass454.12
IUPAC Name4-[[4-[4-chloro-2-(3,5-dimethylbenzoyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(C)cc(C(=O)c2cc(Cl)ccc2Oc2ccnc(Nc3ccc(C#N)cc3)n2)c1
InChIInChI=1S/C26H19ClN4O2/c1-16-11-17(2)13-19(12-16)25(32)22-14-20(27)5-8-23(22)33-24-9-10-29-26(31-24)30-21-6-3-18(15-28)4-7-21/h3-14H,1-2H3,(H,29,30,31)
InChIKeyVLLNRFFIUGTTOF-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-(3,5-dimethylbenzoyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-chloro-2-(3,5-dimethylbenzoyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile (CID 71740321) is 4-[[4-[4-chloro-2-(3,5-dimethylbenzoyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-chloro-2-(3,5-dimethylbenzoyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-chloro-2-(3,5-dimethylbenzoyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(C)cc(C(=O)c2cc(Cl)ccc2Oc2ccnc(Nc3ccc(C#N)cc3)n2)c1.
What is the InChIKey of 4-[[4-[4-chloro-2-(3,5-dimethylbenzoyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is VLLNRFFIUGTTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN4O2/c1-16-11-17(2)13-19(12-16)25(32)22-14-20(27)5-8-23(22)33-24-9-10-29-26(31-24)30-21-6-3-18(15-28)4-7-21/h3-14H,1-2H3,(H,29,30,31).
What are the key properties of 4-[[4-[4-chloro-2-(3,5-dimethylbenzoyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-chloro-2-(3,5-dimethylbenzoyl)phenoxy]pyrimidin-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-(3,5-dimethylbenzoyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 71740321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).