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

C18H25BN2O2 — CID 144734432

IUPAC4,6-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydropyrimidine
SMILESCC1=CC(C)N=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)N1
InChIInChI=1S/C18H25BN2O2/c1-12-11-13(2)21-16(20-12)14-7-9-15(10-8-14)19-22-17(3,4)18(5,6)23-19/h7-12H,1-6H3,(H,20,21)
InChIKeyDSQIOCBAOJWSOP-UHFFFAOYSA-N
MW312.22 g/mol
LogP2.63
Rot. Bonds2

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

4,6-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydropyrimidine (PubChem CID 144734432) has the molecular formula C18H25BN2O2 and a molecular weight of 312.22 g/mol. Its IUPAC name is 4,6-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydropyrimidine.

Molecular Properties

Compound Name4,6-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydropyrimidine
PubChem CID144734432
Molecular FormulaC18H25BN2O2
Molecular Weight312.22 g/mol
Exact Mass312.20
IUPAC Name4,6-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydropyrimidine
SMILESCC1=CC(C)N=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)N1
InChIInChI=1S/C18H25BN2O2/c1-12-11-13(2)21-16(20-12)14-7-9-15(10-8-14)19-22-17(3,4)18(5,6)23-19/h7-12H,1-6H3,(H,20,21)
InChIKeyDSQIOCBAOJWSOP-UHFFFAOYSA-N
XLogP2.63
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 173848959
N'-[(1Z)-buta-1,3-dienyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide
CID 88582069
N-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,4-dihydroazepin-7-imine
CID 137060310
6-Cyclohexa-1,5-dien-1-yl-4-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydropyrimidine
CID 144441261
2-(4-methylpyrrolidin-2-yl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazole
CID 144594198
4-[(3Z,5Z)-hepta-3,5-dien-2-yl]-6-methyl-2-phenyl-1,4-dihydropyrimidine;2-methylbutane
CID 144788071
2,4-Diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydro-1,3,5-triazine
CID 144989401
2,4-diphenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrimidine
CID 156901769
2,5-dimethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1H-imidazole
CID 163503217
2,4-Diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydro-1,3,5-triazine
CID 163745872
2-Phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,5-dien-1-yl]-3a,7a-dihydrobenzimidazole
CID 163981430
CID 173861673
CID 173861673

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydropyrimidine?
The IUPAC name of 4,6-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydropyrimidine (CID 144734432) is 4,6-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydropyrimidine.
What is the SMILES notation for 4,6-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydropyrimidine?
The canonical SMILES for 4,6-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydropyrimidine is CC1=CC(C)N=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)N1.
What is the InChIKey of 4,6-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydropyrimidine?
The InChIKey is DSQIOCBAOJWSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O2/c1-12-11-13(2)21-16(20-12)14-7-9-15(10-8-14)19-22-17(3,4)18(5,6)23-19/h7-12H,1-6H3,(H,20,21).
What are the key properties of 4,6-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydropyrimidine?
4,6-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydropyrimidine has a molecular weight of 312.22 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydropyrimidine is sourced from PubChem (CID 144734432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).