2-(4-pyrazin-2-ylpyrimidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline

C23H26BN5O2 — CID 142399028

IUPAC2-(4-pyrazin-2-ylpyrimidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline
SMILESCC1(C)OB(c2ccc3c(c2)CCN(c2nccc(-c4cnccn4)n2)C3)OC1(C)C
InChIInChI=1S/C23H26BN5O2/c1-22(2)23(3,4)31-24(30-22)18-6-5-17-15-29(12-8-16(17)13-18)21-27-9-7-19(28-21)20-14-25-10-11-26-20/h5-7,9-11,13-14H,8,12,15H2,1-4H3
InChIKeyJIDDFCXCHXIMPC-UHFFFAOYSA-N
MW415.31 g/mol
LogP2.80
Rot. Bonds3

About 2-(4-pyrazin-2-ylpyrimidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline

2-(4-pyrazin-2-ylpyrimidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 142399028) has the molecular formula C23H26BN5O2 and a molecular weight of 415.31 g/mol. Its IUPAC name is 2-(4-pyrazin-2-ylpyrimidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(4-pyrazin-2-ylpyrimidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID142399028
Molecular FormulaC23H26BN5O2
Molecular Weight415.31 g/mol
Exact Mass415.22
IUPAC Name2-(4-pyrazin-2-ylpyrimidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline
SMILESCC1(C)OB(c2ccc3c(c2)CCN(c2nccc(-c4cnccn4)n2)C3)OC1(C)C
InChIInChI=1S/C23H26BN5O2/c1-22(2)23(3,4)31-24(30-22)18-6-5-17-15-29(12-8-16(17)13-18)21-27-9-7-19(28-21)20-14-25-10-11-26-20/h5-7,9-11,13-14H,8,12,15H2,1-4H3
InChIKeyJIDDFCXCHXIMPC-UHFFFAOYSA-N
XLogP2.80
TPSA73.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.31
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-pyrazin-2-ylpyrimidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(4-pyrazin-2-ylpyrimidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline (CID 142399028) is 2-(4-pyrazin-2-ylpyrimidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(4-pyrazin-2-ylpyrimidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(4-pyrazin-2-ylpyrimidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline is CC1(C)OB(c2ccc3c(c2)CCN(c2nccc(-c4cnccn4)n2)C3)OC1(C)C.
What is the InChIKey of 2-(4-pyrazin-2-ylpyrimidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is JIDDFCXCHXIMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BN5O2/c1-22(2)23(3,4)31-24(30-22)18-6-5-17-15-29(12-8-16(17)13-18)21-27-9-7-19(28-21)20-14-25-10-11-26-20/h5-7,9-11,13-14H,8,12,15H2,1-4H3.
What are the key properties of 2-(4-pyrazin-2-ylpyrimidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline?
2-(4-pyrazin-2-ylpyrimidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 415.31 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrazin-2-ylpyrimidin-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 142399028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).