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

C27H34N6O2 — CID 91443494

IUPAC2-[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
SMILESCc1cc(C2CCCN2CCNCCC2=COC=C(CC3=CC=CCC3)O2)nc(-n2ccnc2)n1
InChIInChI=1S/C27H34N6O2/c1-21-16-25(31-27(30-21)33-15-12-29-20-33)26-8-5-13-32(26)14-11-28-10-9-23-18-34-19-24(35-23)17-22-6-3-2-4-7-22/h2-3,6,12,15-16,18-20,26,28H,4-5,7-11,13-14,17H2,1H3
InChIKeyUFEKLLLICXFASB-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.48
Rot. Bonds10

About 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

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 (PubChem CID 91443494) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID91443494
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Name2-[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
SMILESCc1cc(C2CCCN2CCNCCC2=COC=C(CC3=CC=CCC3)O2)nc(-n2ccnc2)n1
InChIInChI=1S/C27H34N6O2/c1-21-16-25(31-27(30-21)33-15-12-29-20-33)26-8-5-13-32(26)14-11-28-10-9-23-18-34-19-24(35-23)17-22-6-3-2-4-7-22/h2-3,6,12,15-16,18-20,26,28H,4-5,7-11,13-14,17H2,1H3
InChIKeyUFEKLLLICXFASB-UHFFFAOYSA-N
XLogP4.48
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethyl]ethanamine
CID 11676127
1-[2-[[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]amino]ethyl]-5-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-one
CID 68692882
3-[2-(6-butan-2-yl-2-imidazol-1-ylpyrimidin-4-yl)piperidin-1-yl]-N-(quinoxalin-6-ylmethyl)propan-1-amine
CID 143237297
2-[(2R)-2-(6-imidazol-1-yl-2-pyridinyl)pyrrolidin-1-yl]-4,6-dimethylpyrimidine
CID 124998210
ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylpyrrolidine-3-carboxylate
CID 58654382
2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 68690148
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
2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1,3-dicarboxylic acid
CID 69362782
N-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]-1-[[(1R)-3-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-2-carboxamide
CID 143237266
2-imidazol-1-yl-6-[1-[(2-methylphenyl)methyl]pyrrolidin-2-yl]pyridine
CID 110258092
2-imidazol-1-yl-6-[(2R)-1-[(2-methylphenyl)methyl]pyrrolidin-2-yl]pyridine
CID 95826941
2-[(3R)-3-(3-imidazol-1-ylpyrazin-2-yl)piperidin-1-yl]-4,6-dimethylpyrimidine
CID 95829339

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C2CCCN2CCNCCC2=COC=C(CC3=CC=CCC3)O2)nc(-n2ccnc2)n1.
What is the InChIKey of 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?
The InChIKey is UFEKLLLICXFASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-21-16-25(31-27(30-21)33-15-12-29-20-33)26-8-5-13-32(26)14-11-28-10-9-23-18-34-19-24(35-23)17-22-6-3-2-4-7-22/h2-3,6,12,15-16,18-20,26,28H,4-5,7-11,13-14,17H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 474.61 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91443494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).