2-[[5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propyl]-2-imidazol-1-yl-6-methylpyrimidin-4-yl]amino]-N,N-diethylacetamide

C26H35N7O3 — CID 139943324

IUPAC2-[[5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propyl]-2-imidazol-1-yl-6-methylpyrimidin-4-yl]amino]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CNc1nc(-n2ccnc2)nc(C)c1CCCNCc1ccc2c(c1)OCCO2
InChIInChI=1S/C26H35N7O3/c1-4-32(5-2)24(34)17-29-25-21(19(3)30-26(31-25)33-12-11-28-18-33)7-6-10-27-16-20-8-9-22-23(15-20)36-14-13-35-22/h8-9,11-12,15,18,27H,4-7,10,13-14,16-17H2,1-3H3,(H,29,30,31)
InChIKeyRVGBTTNLDCYTOS-UHFFFAOYSA-N
MW493.61 g/mol
LogP2.74
Rot. Bonds12

About 2-[[5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propyl]-2-imidazol-1-yl-6-methylpyrimidin-4-yl]amino]-N,N-diethylacetamide

2-[[5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propyl]-2-imidazol-1-yl-6-methylpyrimidin-4-yl]amino]-N,N-diethylacetamide (PubChem CID 139943324) has the molecular formula C26H35N7O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is 2-[[5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propyl]-2-imidazol-1-yl-6-methylpyrimidin-4-yl]amino]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propyl]-2-imidazol-1-yl-6-methylpyrimidin-4-yl]amino]-N,N-diethylacetamide
PubChem CID139943324
Molecular FormulaC26H35N7O3
Molecular Weight493.61 g/mol
Exact Mass493.28
IUPAC Name2-[[5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propyl]-2-imidazol-1-yl-6-methylpyrimidin-4-yl]amino]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CNc1nc(-n2ccnc2)nc(C)c1CCCNCc1ccc2c(c1)OCCO2
InChIInChI=1S/C26H35N7O3/c1-4-32(5-2)24(34)17-29-25-21(19(3)30-26(31-25)33-12-11-28-18-33)7-6-10-27-16-20-8-9-22-23(15-20)36-14-13-35-22/h8-9,11-12,15,18,27H,4-7,10,13-14,16-17H2,1-3H3,(H,29,30,31)
InChIKeyRVGBTTNLDCYTOS-UHFFFAOYSA-N
XLogP2.74
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine
CID 11538267
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-N,N-diethylpropanamide
CID 60925597
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine;hexanedioic acid
CID 16750411
ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate
CID 11532532
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethyl]-3-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-1,3-oxazolidin-2-one
CID 58654444
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide
CID 22487804
5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pentan-2-one
CID 115236441
N-(1,3-benzodioxol-5-ylmethyl)-2-imidazol-1-yl-5-(5-methylthiophen-2-yl)pyrimidin-4-amine
CID 22402328
N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)acetamide
CID 58654323
N-(1,3-benzodioxol-5-ylmethyl)-N-butyl-2-[1-(5-ethyl-2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 54530380
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]butanamide
CID 22487861
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propyl]-2-imidazol-1-yl-6-methylpyrimidin-4-yl]amino]-N,N-diethylacetamide?
The IUPAC name of 2-[[5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propyl]-2-imidazol-1-yl-6-methylpyrimidin-4-yl]amino]-N,N-diethylacetamide (CID 139943324) is 2-[[5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propyl]-2-imidazol-1-yl-6-methylpyrimidin-4-yl]amino]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propyl]-2-imidazol-1-yl-6-methylpyrimidin-4-yl]amino]-N,N-diethylacetamide?
The canonical SMILES for 2-[[5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propyl]-2-imidazol-1-yl-6-methylpyrimidin-4-yl]amino]-N,N-diethylacetamide is CCN(CC)C(=O)CNc1nc(-n2ccnc2)nc(C)c1CCCNCc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propyl]-2-imidazol-1-yl-6-methylpyrimidin-4-yl]amino]-N,N-diethylacetamide?
The InChIKey is RVGBTTNLDCYTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O3/c1-4-32(5-2)24(34)17-29-25-21(19(3)30-26(31-25)33-12-11-28-18-33)7-6-10-27-16-20-8-9-22-23(15-20)36-14-13-35-22/h8-9,11-12,15,18,27H,4-7,10,13-14,16-17H2,1-3H3,(H,29,30,31).
What are the key properties of 2-[[5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propyl]-2-imidazol-1-yl-6-methylpyrimidin-4-yl]amino]-N,N-diethylacetamide?
2-[[5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propyl]-2-imidazol-1-yl-6-methylpyrimidin-4-yl]amino]-N,N-diethylacetamide has a molecular weight of 493.61 g/mol, XLogP of 2.74, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propyl]-2-imidazol-1-yl-6-methylpyrimidin-4-yl]amino]-N,N-diethylacetamide is sourced from PubChem (CID 139943324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).