ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate

C22H24N6O5 — CID 11532532

IUPACethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate
SMILESCCOC(=O)C(NC(=O)CNCc1ccc2c(c1)OCO2)c1cc(C)nc(-n2ccnc2)n1
InChIInChI=1S/C22H24N6O5/c1-3-31-21(30)20(16-8-14(2)25-22(26-16)28-7-6-23-12-28)27-19(29)11-24-10-15-4-5-17-18(9-15)33-13-32-17/h4-9,12,20,24H,3,10-11,13H2,1-2H3,(H,27,29)
InChIKeyHQTGXEQCTIKRNE-UHFFFAOYSA-N
MW452.47 g/mol
LogP1.21
Rot. Bonds9

About ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate

ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate (PubChem CID 11532532) has the molecular formula C22H24N6O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate
PubChem CID11532532
Molecular FormulaC22H24N6O5
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Nameethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate
SMILESCCOC(=O)C(NC(=O)CNCc1ccc2c(c1)OCO2)c1cc(C)nc(-n2ccnc2)n1
InChIInChI=1S/C22H24N6O5/c1-3-31-21(30)20(16-8-14(2)25-22(26-16)28-7-6-23-12-28)27-19(29)11-24-10-15-4-5-17-18(9-15)33-13-32-17/h4-9,12,20,24H,3,10-11,13H2,1-2H3,(H,27,29)
InChIKeyHQTGXEQCTIKRNE-UHFFFAOYSA-N
XLogP1.21
TPSA129.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 58654498
3-[2-[1,3-benzodioxol-5-yl(methyl)amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide
CID 68696477
2-(azepan-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetamide
CID 174422323
1,3-benzodioxol-5-ylmethyl-[2-[[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylamino)-3-oxopropyl]amino]ethyl]azanium;2,2,2-trifluoroacetate
CID 87542200
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]butanamide
CID 22487861
4-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-2-imidazol-1-yl-6-methylpyrimidine;hydrazine;hydrochloride
CID 68697142
3-[2-[1,3-benzodioxol-5-yl(methyl)amino]ethylamino]-3-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpropanamide;2,2,2-trifluoroacetic acid
CID 173103231
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
N,1-bis(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide
CID 22488283
2-(1,3-benzodioxol-5-ylmethylamino)-N-[4-(diethylamino)phenyl]acetamide
CID 108998771
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
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate?
The IUPAC name of ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate (CID 11532532) is ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate.
What is the SMILES notation for ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate?
The canonical SMILES for ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate is CCOC(=O)C(NC(=O)CNCc1ccc2c(c1)OCO2)c1cc(C)nc(-n2ccnc2)n1.
What is the InChIKey of ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate?
The InChIKey is HQTGXEQCTIKRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O5/c1-3-31-21(30)20(16-8-14(2)25-22(26-16)28-7-6-23-12-28)27-19(29)11-24-10-15-4-5-17-18(9-15)33-13-32-17/h4-9,12,20,24H,3,10-11,13H2,1-2H3,(H,27,29).
What are the key properties of ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate?
ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate has a molecular weight of 452.47 g/mol, XLogP of 1.21, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1,3-benzodioxol-5-ylmethylamino)acetyl]amino]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)acetate is sourced from PubChem (CID 11532532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).