5-methyl-4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyrimidine

C29H31BN2O2 — CID 144769433

IUPAC5-methyl-4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyrimidine
SMILESCC1C(c2ccccc2)=NC(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)=NC1c1ccccc1
InChIInChI=1S/C29H31BN2O2/c1-20-25(21-13-8-6-9-14-21)31-27(32-26(20)22-15-10-7-11-16-22)23-17-12-18-24(19-23)30-33-28(2,3)29(4,5)34-30/h6-20,25H,1-5H3
InChIKeyPYVNBIWJEBZDID-UHFFFAOYSA-N
MW450.39 g/mol
LogP5.61
Rot. Bonds4

About 5-methyl-4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyrimidine

5-methyl-4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyrimidine (PubChem CID 144769433) has the molecular formula C29H31BN2O2 and a molecular weight of 450.39 g/mol. Its IUPAC name is 5-methyl-4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyrimidine.

Molecular Properties

Compound Name5-methyl-4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyrimidine
PubChem CID144769433
Molecular FormulaC29H31BN2O2
Molecular Weight450.39 g/mol
Exact Mass450.25
IUPAC Name5-methyl-4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyrimidine
SMILESCC1C(c2ccccc2)=NC(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)=NC1c1ccccc1
InChIInChI=1S/C29H31BN2O2/c1-20-25(21-13-8-6-9-14-21)31-27(32-26(20)22-15-10-7-11-16-22)23-17-12-18-24(19-23)30-33-28(2,3)29(4,5)34-30/h6-20,25H,1-5H3
InChIKeyPYVNBIWJEBZDID-UHFFFAOYSA-N
XLogP5.61
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.39
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-methyl-4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyrimidine?
The IUPAC name of 5-methyl-4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyrimidine (CID 144769433) is 5-methyl-4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyrimidine.
What is the SMILES notation for 5-methyl-4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyrimidine?
The canonical SMILES for 5-methyl-4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyrimidine is CC1C(c2ccccc2)=NC(c2cccc(B3OC(C)(C)C(C)(C)O3)c2)=NC1c1ccccc1.
What is the InChIKey of 5-methyl-4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyrimidine?
The InChIKey is PYVNBIWJEBZDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BN2O2/c1-20-25(21-13-8-6-9-14-21)31-27(32-26(20)22-15-10-7-11-16-22)23-17-12-18-24(19-23)30-33-28(2,3)29(4,5)34-30/h6-20,25H,1-5H3.
What are the key properties of 5-methyl-4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyrimidine?
5-methyl-4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyrimidine has a molecular weight of 450.39 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4,6-diphenyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyrimidine is sourced from PubChem (CID 144769433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).