N'-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)-5-methylpyrimidin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine;hydrochloride

C28H33ClN6O3 — CID 18629080

About N'-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)-5-methylpyrimidin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine;hydrochloride

N'-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)-5-methylpyrimidin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine;hydrochloride (PubChem CID 18629080) has the molecular formula C28H33ClN6O3 and a molecular weight of 537.06 g/mol. Its IUPAC name is N'-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)-5-methylpyrimidin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine;hydrochloride.

Molecular Properties

• Compound Name: N'-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)-5-methylpyrimidin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine;hydrochloride
• PubChem CID: 18629080
• Molecular Formula: C28H33ClN6O3
• Molecular Weight: 537.06 g/mol
• Exact Mass: 536.23
• IUPAC Name: N'-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)-5-methylpyrimidin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine;hydrochloride
• SMILES: Cc1c(Oc2ccc(-n3ccnc3)cc2)nc(Cc2ccc3c(c2)OCO3)nc1N(C)CCCN(C)C.Cl
• InChI: InChI=1S/C28H32N6O3.ClH/c1-20-27(33(4)14-5-13-32(2)3)30-26(17-21-6-11-24-25(16-21)36-19-35-24)31-28(20)37-23-9-7-22(8-10-23)34-15-12-29-18-34;/h6-12,15-16,18H,5,13-14,17,19H2,1-4H3;1H
• InChIKey: QZDZNAAYHCPPSD-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 77.77 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.06
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)-5-methylpyrimidin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine;hydrochloride?

The IUPAC name of N'-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)-5-methylpyrimidin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine;hydrochloride (CID 18629080) is N'-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)-5-methylpyrimidin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine;hydrochloride.

What is the SMILES notation for N'-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)-5-methylpyrimidin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine;hydrochloride?

The canonical SMILES for N'-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)-5-methylpyrimidin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine;hydrochloride is Cc1c(Oc2ccc(-n3ccnc3)cc2)nc(Cc2ccc3c(c2)OCO3)nc1N(C)CCCN(C)C.Cl.

What is the InChIKey of N'-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)-5-methylpyrimidin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine;hydrochloride?

The InChIKey is QZDZNAAYHCPPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3.ClH/c1-20-27(33(4)14-5-13-32(2)3)30-26(17-21-6-11-24-25(16-21)36-19-35-24)31-28(20)37-23-9-7-22(8-10-23)34-15-12-29-18-34;/h6-12,15-16,18H,5,13-14,17,19H2,1-4H3;1H.

What are the key properties of N'-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)-5-methylpyrimidin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine;hydrochloride?

N'-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)-5-methylpyrimidin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine;hydrochloride has a molecular weight of 537.06 g/mol, XLogP of 4.89, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)-5-methylpyrimidin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine;hydrochloride is sourced from PubChem (CID 18629080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).