3,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]pyrimidin-4-yl]oxybenzonitrile

C25H27BN4O3 — CID 176513773

IUPAC3,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]pyrimidin-4-yl]oxybenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)n1
InChIInChI=1S/C25H27BN4O3/c1-16-13-18(15-27)14-17(2)22(16)31-21-11-12-28-23(30-21)29-20-9-7-19(8-10-20)26-32-24(3,4)25(5,6)33-26/h7-14H,1-6H3,(H,28,29,30)
InChIKeyXPTXTKRBCPOKDC-UHFFFAOYSA-N
MW442.33 g/mol
LogP4.80
Rot. Bonds5

About 3,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]pyrimidin-4-yl]oxybenzonitrile

3,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]pyrimidin-4-yl]oxybenzonitrile (PubChem CID 176513773) has the molecular formula C25H27BN4O3 and a molecular weight of 442.33 g/mol. Its IUPAC name is 3,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]pyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]pyrimidin-4-yl]oxybenzonitrile
PubChem CID176513773
Molecular FormulaC25H27BN4O3
Molecular Weight442.33 g/mol
Exact Mass442.22
IUPAC Name3,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]pyrimidin-4-yl]oxybenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)n1
InChIInChI=1S/C25H27BN4O3/c1-16-13-18(15-27)14-17(2)22(16)31-21-11-12-28-23(30-21)29-20-9-7-19(8-10-20)26-32-24(3,4)25(5,6)33-26/h7-14H,1-6H3,(H,28,29,30)
InChIKeyXPTXTKRBCPOKDC-UHFFFAOYSA-N
XLogP4.80
TPSA89.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.33
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]pyrimidin-4-yl]oxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-((2-((4-Cyanophenyl)amino)-7h-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)-3,5-dimethylbenzonitrile
CID 57693582
4-[(4-Methoxypyrimidin-2-Yl)amino]-2-[(3-Methylbut-2-En-1-Yl)oxy]benzonitrile
CID 16074556
Etravirine impurity 5
CID 486382
4-[5-Amino-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 486395
4-[2-(4-Cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 488789
4-[[4-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 6478571
4-[[4-[4-[(E)-2-cyanovinyl]-2-methyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 6478572
4-(4-{[4-(4-Cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide
CID 24958033
4-((5-Chloro-2-((4-cyanophenyl)amino)pyrimidin-4-yl)oxy)-3,5-dimethylbenzonitrile
CID 486390
4-[[4-(4-Cyano-2,6-dimethylphenoxy)-5-nitro-2-pyrimidinyl]amino]benzonitrile
CID 486394
4-[[4-(2,4,6-Trimethylphenoxy)-2-pyrimidinyl]amino]benzonitrile
CID 488767
2-(3-Methylbut-2-enoxy)-4-(pyrimidin-2-ylamino)benzonitrile
CID 15956122

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]pyrimidin-4-yl]oxybenzonitrile?
The IUPAC name of 3,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]pyrimidin-4-yl]oxybenzonitrile (CID 176513773) is 3,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]pyrimidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 3,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]pyrimidin-4-yl]oxybenzonitrile?
The canonical SMILES for 3,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]pyrimidin-4-yl]oxybenzonitrile is Cc1cc(C#N)cc(C)c1Oc1ccnc(Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)n1.
What is the InChIKey of 3,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]pyrimidin-4-yl]oxybenzonitrile?
The InChIKey is XPTXTKRBCPOKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BN4O3/c1-16-13-18(15-27)14-17(2)22(16)31-21-11-12-28-23(30-21)29-20-9-7-19(8-10-20)26-32-24(3,4)25(5,6)33-26/h7-14H,1-6H3,(H,28,29,30).
What are the key properties of 3,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]pyrimidin-4-yl]oxybenzonitrile?
3,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]pyrimidin-4-yl]oxybenzonitrile has a molecular weight of 442.33 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]pyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 176513773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).