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

C28H32N6O3 — CID 10207202

IUPACN'-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)-5-methylpyrimidin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCc1c(Oc2ccc(-n3ccnc3)cc2)nc(Cc2ccc3c(c2)OCO3)nc1N(C)CCCN(C)C
InChIInChI=1S/C28H32N6O3/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
InChIKeyPXKLCAKRYIOTJN-UHFFFAOYSA-N
MW500.60 g/mol
LogP4.47
Rot. Bonds10

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

N'-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)-5-methylpyrimidin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine (PubChem CID 10207202) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 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.

Molecular Properties

Compound NameN'-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)-5-methylpyrimidin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine
PubChem CID10207202
Molecular FormulaC28H32N6O3
Molecular Weight500.60 g/mol
Exact Mass500.25
IUPAC NameN'-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)-5-methylpyrimidin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCc1c(Oc2ccc(-n3ccnc3)cc2)nc(Cc2ccc3c(c2)OCO3)nc1N(C)CCCN(C)C
InChIInChI=1S/C28H32N6O3/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
InChIKeyPXKLCAKRYIOTJN-UHFFFAOYSA-N
XLogP4.47
TPSA77.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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?
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 (CID 10207202) is N'-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)-5-methylpyrimidin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine.
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?
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 is Cc1c(Oc2ccc(-n3ccnc3)cc2)nc(Cc2ccc3c(c2)OCO3)nc1N(C)CCCN(C)C.
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?
The InChIKey is PXKLCAKRYIOTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/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.
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?
N'-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)-5-methylpyrimidin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine has a molecular weight of 500.60 g/mol, XLogP of 4.47, 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 is sourced from PubChem (CID 10207202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).