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

C17H21BN2O3 — CID 70687769

IUPAC2-methoxy-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
SMILESCOc1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cn1
InChIInChI=1S/C17H21BN2O3/c1-16(2)17(3,4)23-18(22-16)14-8-6-12(7-9-14)13-10-19-15(21-5)20-11-13/h6-11H,1-5H3
InChIKeySNIVBTUCLHQIOL-UHFFFAOYSA-N
MW312.18 g/mol
LogP2.45
Rot. Bonds3

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

2-methoxy-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (PubChem CID 70687769) has the molecular formula C17H21BN2O3 and a molecular weight of 312.18 g/mol. Its IUPAC name is 2-methoxy-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-methoxy-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
PubChem CID70687769
Molecular FormulaC17H21BN2O3
Molecular Weight312.18 g/mol
Exact Mass312.16
IUPAC Name2-methoxy-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
SMILESCOc1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cn1
InChIInChI=1S/C17H21BN2O3/c1-16(2)17(3,4)23-18(22-16)14-8-6-12(7-9-14)13-10-19-15(21-5)20-11-13/h6-11H,1-5H3
InChIKeySNIVBTUCLHQIOL-UHFFFAOYSA-N
XLogP2.45
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.18
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The IUPAC name of 2-methoxy-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (CID 70687769) is 2-methoxy-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.
What is the SMILES notation for 2-methoxy-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The canonical SMILES for 2-methoxy-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is COc1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cn1.
What is the InChIKey of 2-methoxy-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The InChIKey is SNIVBTUCLHQIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BN2O3/c1-16(2)17(3,4)23-18(22-16)14-8-6-12(7-9-14)13-10-19-15(21-5)20-11-13/h6-11H,1-5H3.
What are the key properties of 2-methoxy-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
2-methoxy-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine has a molecular weight of 312.18 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is sourced from PubChem (CID 70687769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).