ethyl 2-[[5-pyrimidin-5-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]butanoate

C23H31BN2O4 — CID 153427724

IUPACethyl 2-[[5-pyrimidin-5-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]butanoate
SMILESCCOC(=O)C(CC)Cc1cc(-c2cncnc2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H31BN2O4/c1-7-16(21(27)28-8-2)11-18-12-17(19-13-25-15-26-14-19)9-10-20(18)24-29-22(3,4)23(5,6)30-24/h9-10,12-16H,7-8,11H2,1-6H3
InChIKeyXPJHVFUUMGKKNC-UHFFFAOYSA-N
MW410.32 g/mol
LogP3.57
Rot. Bonds7

About ethyl 2-[[5-pyrimidin-5-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]butanoate

ethyl 2-[[5-pyrimidin-5-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]butanoate (PubChem CID 153427724) has the molecular formula C23H31BN2O4 and a molecular weight of 410.32 g/mol. Its IUPAC name is ethyl 2-[[5-pyrimidin-5-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[[5-pyrimidin-5-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]butanoate
PubChem CID153427724
Molecular FormulaC23H31BN2O4
Molecular Weight410.32 g/mol
Exact Mass410.24
IUPAC Nameethyl 2-[[5-pyrimidin-5-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]butanoate
SMILESCCOC(=O)C(CC)Cc1cc(-c2cncnc2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H31BN2O4/c1-7-16(21(27)28-8-2)11-18-12-17(19-13-25-15-26-14-19)9-10-20(18)24-29-22(3,4)23(5,6)30-24/h9-10,12-16H,7-8,11H2,1-6H3
InChIKeyXPJHVFUUMGKKNC-UHFFFAOYSA-N
XLogP3.57
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[5-pyrimidin-5-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]butanoate with MolForge

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Related Compounds

CID 153427718
CID 153427718
ethyl 5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxylate
CID 169401628
CID 147424717
CID 147424717
ethyl (2S)-2-[(4-hydroxy-2-methylphenyl)methyl]butanoate
CID 129390937
ethyl (2R)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 124636495
ethyl 4-pyrimidin-5-ylbenzoate
CID 12946641
ethyl 4-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-ethylbutanoate
CID 140722311
ethyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 129010531
ethyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 129010524
ethyl 2-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 58120060
ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate
CID 59492972
2-[[6-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]butanoic acid
CID 71071755

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-pyrimidin-5-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]butanoate?
The IUPAC name of ethyl 2-[[5-pyrimidin-5-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]butanoate (CID 153427724) is ethyl 2-[[5-pyrimidin-5-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]butanoate.
What is the SMILES notation for ethyl 2-[[5-pyrimidin-5-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]butanoate?
The canonical SMILES for ethyl 2-[[5-pyrimidin-5-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]butanoate is CCOC(=O)C(CC)Cc1cc(-c2cncnc2)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of ethyl 2-[[5-pyrimidin-5-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]butanoate?
The InChIKey is XPJHVFUUMGKKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BN2O4/c1-7-16(21(27)28-8-2)11-18-12-17(19-13-25-15-26-14-19)9-10-20(18)24-29-22(3,4)23(5,6)30-24/h9-10,12-16H,7-8,11H2,1-6H3.
What are the key properties of ethyl 2-[[5-pyrimidin-5-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]butanoate?
ethyl 2-[[5-pyrimidin-5-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]butanoate has a molecular weight of 410.32 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-pyrimidin-5-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]butanoate is sourced from PubChem (CID 153427724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).