ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate

C23H28N6O4 — CID 58654427

IUPACethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate
SMILESCCOC(=O)CC(NCCNCc1ccc2c(c1)OCO2)c1cc(C)nc(-n2ccnc2)n1
InChIInChI=1S/C23H28N6O4/c1-3-31-22(30)12-18(19-10-16(2)27-23(28-19)29-9-8-25-14-29)26-7-6-24-13-17-4-5-20-21(11-17)33-15-32-20/h4-5,8-11,14,18,24,26H,3,6-7,12-13,15H2,1-2H3
InChIKeyJPRAORCOJVVKRR-UHFFFAOYSA-N
MW452.52 g/mol
LogP2.07
Rot. Bonds11

About ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate

ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate (PubChem CID 58654427) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate
PubChem CID58654427
Molecular FormulaC23H28N6O4
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC Nameethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate
SMILESCCOC(=O)CC(NCCNCc1ccc2c(c1)OCO2)c1cc(C)nc(-n2ccnc2)n1
InChIInChI=1S/C23H28N6O4/c1-3-31-22(30)12-18(19-10-16(2)27-23(28-19)29-9-8-25-14-29)26-7-6-24-13-17-4-5-20-21(11-17)33-15-32-20/h4-5,8-11,14,18,24,26H,3,6-7,12-13,15H2,1-2H3
InChIKeyJPRAORCOJVVKRR-UHFFFAOYSA-N
XLogP2.07
TPSA112.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate?
The IUPAC name of ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate (CID 58654427) is ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate.
What is the SMILES notation for ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate?
The canonical SMILES for ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate is CCOC(=O)CC(NCCNCc1ccc2c(c1)OCO2)c1cc(C)nc(-n2ccnc2)n1.
What is the InChIKey of ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate?
The InChIKey is JPRAORCOJVVKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O4/c1-3-31-22(30)12-18(19-10-16(2)27-23(28-19)29-9-8-25-14-29)26-7-6-24-13-17-4-5-20-21(11-17)33-15-32-20/h4-5,8-11,14,18,24,26H,3,6-7,12-13,15H2,1-2H3.
What are the key properties of ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate?
ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate has a molecular weight of 452.52 g/mol, XLogP of 2.07, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)propanoate is sourced from PubChem (CID 58654427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).