2-(1,3-benzodioxol-5-yl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]ethanamine

C23H28N6O2 — CID 11676127

IUPAC2-(1,3-benzodioxol-5-yl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]ethanamine
SMILESCc1cc(C2CCCN2CCNCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C23H28N6O2/c1-17-13-19(27-23(26-17)29-12-9-25-15-29)20-3-2-10-28(20)11-8-24-7-6-18-4-5-21-22(14-18)31-16-30-21/h4-5,9,12-15,20,24H,2-3,6-8,10-11,16H2,1H3
InChIKeyISXDARSPBLXTEM-UHFFFAOYSA-N
MW420.52 g/mol
LogP2.67
Rot. Bonds8

About 2-(1,3-benzodioxol-5-yl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]ethanamine

2-(1,3-benzodioxol-5-yl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]ethanamine (PubChem CID 11676127) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]ethanamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]ethanamine
PubChem CID11676127
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]ethanamine
SMILESCc1cc(C2CCCN2CCNCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C23H28N6O2/c1-17-13-19(27-23(26-17)29-12-9-25-15-29)20-3-2-10-28(20)11-8-24-7-6-18-4-5-21-22(14-18)31-16-30-21/h4-5,9,12-15,20,24H,2-3,6-8,10-11,16H2,1H3
InChIKeyISXDARSPBLXTEM-UHFFFAOYSA-N
XLogP2.67
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]ethanamine
CID 91443494
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxamide
CID 58654401
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpiperazin-2-yl]acetamide
CID 22488841
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]butanamide
CID 22487861
methyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488199
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 58654498
4-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-2-imidazol-1-yl-6-methylpyrimidine;hydrazine;hydrochloride
CID 68697142
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]-2-methylbutanethioamide
CID 87975904
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 22488388
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(1,3-benzodioxol-2-ylmethyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 91463919
N,1-bis(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide
CID 22488283
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide
CID 22488239

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]ethanamine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]ethanamine (CID 11676127) is 2-(1,3-benzodioxol-5-yl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]ethanamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]ethanamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]ethanamine is Cc1cc(C2CCCN2CCNCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]ethanamine?
The InChIKey is ISXDARSPBLXTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-17-13-19(27-23(26-17)29-12-9-25-15-29)20-3-2-10-28(20)11-8-24-7-6-18-4-5-21-22(14-18)31-16-30-21/h4-5,9,12-15,20,24H,2-3,6-8,10-11,16H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]ethanamine?
2-(1,3-benzodioxol-5-yl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]ethanamine has a molecular weight of 420.52 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]ethanamine is sourced from PubChem (CID 11676127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).