1,3-benzodioxol-5-ylboronic acid;5-(1,3-benzodioxol-5-yl)-N-cyclopentyl-2-methylpyrimidin-4-amine;5-bromo-N-cyclopentyl-2-methylpyrimidin-4-amine

C34H40BBrN6O6 — CID 161220776

IUPAC1,3-benzodioxol-5-ylboronic acid;5-(1,3-benzodioxol-5-yl)-N-cyclopentyl-2-methylpyrimidin-4-amine;5-bromo-N-cyclopentyl-2-methylpyrimidin-4-amine
SMILESCc1ncc(-c2ccc3c(c2)OCO3)c(NC2CCCC2)n1.Cc1ncc(Br)c(NC2CCCC2)n1.OB(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H19N3O2.C10H14BrN3.C7H7BO4/c1-11-18-9-14(17(19-11)20-13-4-2-3-5-13)12-6-7-15-16(8-12)22-10-21-15;1-7-12-6-9(11)10(13-7)14-8-4-2-3-5-8;9-8(10)5-1-2-6-7(3-5)12-4-11-6/h6-9,13H,2-5,10H2,1H3,(H,18,19,20);6,8H,2-5H2,1H3,(H,12,13,14);1-3,9-10H,4H2
InChIKeyUXLWPTUBQWWKNO-UHFFFAOYSA-N
MW719.45 g/mol
LogP5.53
Rot. Bonds6

About 1,3-benzodioxol-5-ylboronic acid;5-(1,3-benzodioxol-5-yl)-N-cyclopentyl-2-methylpyrimidin-4-amine;5-bromo-N-cyclopentyl-2-methylpyrimidin-4-amine

1,3-benzodioxol-5-ylboronic acid;5-(1,3-benzodioxol-5-yl)-N-cyclopentyl-2-methylpyrimidin-4-amine;5-bromo-N-cyclopentyl-2-methylpyrimidin-4-amine (PubChem CID 161220776) has the molecular formula C34H40BBrN6O6 and a molecular weight of 719.45 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylboronic acid;5-(1,3-benzodioxol-5-yl)-N-cyclopentyl-2-methylpyrimidin-4-amine;5-bromo-N-cyclopentyl-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylboronic acid;5-(1,3-benzodioxol-5-yl)-N-cyclopentyl-2-methylpyrimidin-4-amine;5-bromo-N-cyclopentyl-2-methylpyrimidin-4-amine
PubChem CID161220776
Molecular FormulaC34H40BBrN6O6
Molecular Weight719.45 g/mol
Exact Mass718.23
IUPAC Name1,3-benzodioxol-5-ylboronic acid;5-(1,3-benzodioxol-5-yl)-N-cyclopentyl-2-methylpyrimidin-4-amine;5-bromo-N-cyclopentyl-2-methylpyrimidin-4-amine
SMILESCc1ncc(-c2ccc3c(c2)OCO3)c(NC2CCCC2)n1.Cc1ncc(Br)c(NC2CCCC2)n1.OB(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H19N3O2.C10H14BrN3.C7H7BO4/c1-11-18-9-14(17(19-11)20-13-4-2-3-5-13)12-6-7-15-16(8-12)22-10-21-15;1-7-12-6-9(11)10(13-7)14-8-4-2-3-5-8;9-8(10)5-1-2-6-7(3-5)12-4-11-6/h6-9,13H,2-5,10H2,1H3,(H,18,19,20);6,8H,2-5H2,1H3,(H,12,13,14);1-3,9-10H,4H2
InChIKeyUXLWPTUBQWWKNO-UHFFFAOYSA-N
XLogP5.53
TPSA153.00 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.45
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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 1,3-benzodioxol-5-ylboronic acid;5-(1,3-benzodioxol-5-yl)-N-cyclopentyl-2-methylpyrimidin-4-amine;5-bromo-N-cyclopentyl-2-methylpyrimidin-4-amine?
The IUPAC name of 1,3-benzodioxol-5-ylboronic acid;5-(1,3-benzodioxol-5-yl)-N-cyclopentyl-2-methylpyrimidin-4-amine;5-bromo-N-cyclopentyl-2-methylpyrimidin-4-amine (CID 161220776) is 1,3-benzodioxol-5-ylboronic acid;5-(1,3-benzodioxol-5-yl)-N-cyclopentyl-2-methylpyrimidin-4-amine;5-bromo-N-cyclopentyl-2-methylpyrimidin-4-amine.
What is the SMILES notation for 1,3-benzodioxol-5-ylboronic acid;5-(1,3-benzodioxol-5-yl)-N-cyclopentyl-2-methylpyrimidin-4-amine;5-bromo-N-cyclopentyl-2-methylpyrimidin-4-amine?
The canonical SMILES for 1,3-benzodioxol-5-ylboronic acid;5-(1,3-benzodioxol-5-yl)-N-cyclopentyl-2-methylpyrimidin-4-amine;5-bromo-N-cyclopentyl-2-methylpyrimidin-4-amine is Cc1ncc(-c2ccc3c(c2)OCO3)c(NC2CCCC2)n1.Cc1ncc(Br)c(NC2CCCC2)n1.OB(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-ylboronic acid;5-(1,3-benzodioxol-5-yl)-N-cyclopentyl-2-methylpyrimidin-4-amine;5-bromo-N-cyclopentyl-2-methylpyrimidin-4-amine?
The InChIKey is UXLWPTUBQWWKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2.C10H14BrN3.C7H7BO4/c1-11-18-9-14(17(19-11)20-13-4-2-3-5-13)12-6-7-15-16(8-12)22-10-21-15;1-7-12-6-9(11)10(13-7)14-8-4-2-3-5-8;9-8(10)5-1-2-6-7(3-5)12-4-11-6/h6-9,13H,2-5,10H2,1H3,(H,18,19,20);6,8H,2-5H2,1H3,(H,12,13,14);1-3,9-10H,4H2.
What are the key properties of 1,3-benzodioxol-5-ylboronic acid;5-(1,3-benzodioxol-5-yl)-N-cyclopentyl-2-methylpyrimidin-4-amine;5-bromo-N-cyclopentyl-2-methylpyrimidin-4-amine?
1,3-benzodioxol-5-ylboronic acid;5-(1,3-benzodioxol-5-yl)-N-cyclopentyl-2-methylpyrimidin-4-amine;5-bromo-N-cyclopentyl-2-methylpyrimidin-4-amine has a molecular weight of 719.45 g/mol, XLogP of 5.53, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylboronic acid;5-(1,3-benzodioxol-5-yl)-N-cyclopentyl-2-methylpyrimidin-4-amine;5-bromo-N-cyclopentyl-2-methylpyrimidin-4-amine is sourced from PubChem (CID 161220776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).