4-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyrimidine

C18H23BN2O3 — CID 174064844

IUPAC4-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyrimidine
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1-c1ccnc(C)n1
InChIInChI=1S/C18H23BN2O3/c1-12-20-10-9-15(21-12)14-8-7-13(11-16(14)22-6)19-23-17(2,3)18(4,5)24-19/h7-11H,1-6H3
InChIKeySYMSLKRZUJXEMT-UHFFFAOYSA-N
MW326.21 g/mol
LogP2.76
Rot. Bonds3

About 4-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyrimidine

4-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyrimidine (PubChem CID 174064844) has the molecular formula C18H23BN2O3 and a molecular weight of 326.21 g/mol. Its IUPAC name is 4-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyrimidine.

Molecular Properties

Compound Name4-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyrimidine
PubChem CID174064844
Molecular FormulaC18H23BN2O3
Molecular Weight326.21 g/mol
Exact Mass326.18
IUPAC Name4-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyrimidine
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)ccc1-c1ccnc(C)n1
InChIInChI=1S/C18H23BN2O3/c1-12-20-10-9-15(21-12)14-8-7-13(11-16(14)22-6)19-23-17(2,3)18(4,5)24-19/h7-11H,1-6H3
InChIKeySYMSLKRZUJXEMT-UHFFFAOYSA-N
XLogP2.76
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyrimidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyrimidine?
The IUPAC name of 4-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyrimidine (CID 174064844) is 4-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyrimidine.
What is the SMILES notation for 4-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyrimidine?
The canonical SMILES for 4-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyrimidine is COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1-c1ccnc(C)n1.
What is the InChIKey of 4-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyrimidine?
The InChIKey is SYMSLKRZUJXEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BN2O3/c1-12-20-10-9-15(21-12)14-8-7-13(11-16(14)22-6)19-23-17(2,3)18(4,5)24-19/h7-11H,1-6H3.
What are the key properties of 4-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyrimidine?
4-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyrimidine has a molecular weight of 326.21 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-methylpyrimidine is sourced from PubChem (CID 174064844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).