1-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]imidazole-4-carboxylic acid;1-ethyl-3-[6-[4-(morpholine-4-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]urea;4-fluoro-1,2-dinitrobenzene;methyl 1-(3,4-dinitrophenyl)imidazole-4-carboxylate;methyl 1-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]imidazole-4-carboxylate;methyl 1H-imidazole-5-carboxylate

C69H68FN27O21 — CID 159340355

IUPAC1-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]imidazole-4-carboxylic acid;1-ethyl-3-[6-[4-(morpholine-4-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]urea;4-fluoro-1,2-dinitrobenzene;methyl 1-(3,4-dinitrophenyl)imidazole-4-carboxylate;methyl 1-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]imidazole-4-carboxylate;methyl 1H-imidazole-5-carboxylate
SMILESCCNC(=O)Nc1nc2ccc(-n3cnc(C(=O)N4CCOCC4)c3)cc2[nH]1.CCNC(=O)Nc1nc2ccc(-n3cnc(C(=O)O)c3)cc2[nH]1.CCNC(=O)Nc1nc2ccc(-n3cnc(C(=O)OC)c3)cc2[nH]1.COC(=O)c1cn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)cn1.COC(=O)c1cnc[nH]1.O=[N+]([O-])c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N7O3.C15H16N6O3.C14H14N6O3.C11H8N4O6.C6H3FN2O4.C5H6N2O2/c1-2-19-18(27)23-17-21-13-4-3-12(9-14(13)22-17)25-10-15(20-11-25)16(26)24-5-7-28-8-6-24;1-3-16-15(23)20-14-18-10-5-4-9(6-11(10)19-14)21-7-12(17-8-21)13(22)24-2;1-2-15-14(23)19-13-17-9-4-3-8(5-10(9)18-13)20-6-11(12(21)22)16-7-20;1-21-11(16)8-5-13(6-12-8)7-2-3-9(14(17)18)10(4-7)15(19)20;7-4-1-2-5(8(10)11)6(3-4)9(12)13;1-9-5(8)4-2-6-3-7-4/h3-4,9-11H,2,5-8H2,1H3,(H3,19,21,22,23,27);4-8H,3H2,1-2H3,(H3,16,18,19,20,23);3-7H,2H2,1H3,(H,21,22)(H3,15,17,18,19,23);2-6H,1H3;1-3H;2-3H,1H3,(H,6,7)
InChIKeyLGBGADVXPAKNJP-UHFFFAOYSA-N
MW1630.47 g/mol
LogP7.94
Rot. Bonds19

About 1-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]imidazole-4-carboxylic acid;1-ethyl-3-[6-[4-(morpholine-4-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]urea;4-fluoro-1,2-dinitrobenzene;methyl 1-(3,4-dinitrophenyl)imidazole-4-carboxylate;methyl 1-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]imidazole-4-carboxylate;methyl 1H-imidazole-5-carboxylate

1-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]imidazole-4-carboxylic acid;1-ethyl-3-[6-[4-(morpholine-4-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]urea;4-fluoro-1,2-dinitrobenzene;methyl 1-(3,4-dinitrophenyl)imidazole-4-carboxylate;methyl 1-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]imidazole-4-carboxylate;methyl 1H-imidazole-5-carboxylate (PubChem CID 159340355) has the molecular formula C69H68FN27O21 and a molecular weight of 1630.47 g/mol. Its IUPAC name is 1-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]imidazole-4-carboxylic acid;1-ethyl-3-[6-[4-(morpholine-4-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]urea;4-fluoro-1,2-dinitrobenzene;methyl 1-(3,4-dinitrophenyl)imidazole-4-carboxylate;methyl 1-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]imidazole-4-carboxylate;methyl 1H-imidazole-5-carboxylate.

Molecular Properties

Compound Name1-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]imidazole-4-carboxylic acid;1-ethyl-3-[6-[4-(morpholine-4-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]urea;4-fluoro-1,2-dinitrobenzene;methyl 1-(3,4-dinitrophenyl)imidazole-4-carboxylate;methyl 1-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]imidazole-4-carboxylate;methyl 1H-imidazole-5-carboxylate
PubChem CID159340355
Molecular FormulaC69H68FN27O21
Molecular Weight1630.47 g/mol
Exact Mass1629.51
IUPAC Name1-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]imidazole-4-carboxylic acid;1-ethyl-3-[6-[4-(morpholine-4-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]urea;4-fluoro-1,2-dinitrobenzene;methyl 1-(3,4-dinitrophenyl)imidazole-4-carboxylate;methyl 1-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]imidazole-4-carboxylate;methyl 1H-imidazole-5-carboxylate
SMILESCCNC(=O)Nc1nc2ccc(-n3cnc(C(=O)N4CCOCC4)c3)cc2[nH]1.CCNC(=O)Nc1nc2ccc(-n3cnc(C(=O)O)c3)cc2[nH]1.CCNC(=O)Nc1nc2ccc(-n3cnc(C(=O)OC)c3)cc2[nH]1.COC(=O)c1cn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)cn1.COC(=O)c1cnc[nH]1.O=[N+]([O-])c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N7O3.C15H16N6O3.C14H14N6O3.C11H8N4O6.C6H3FN2O4.C5H6N2O2/c1-2-19-18(27)23-17-21-13-4-3-12(9-14(13)22-17)25-10-15(20-11-25)16(26)24-5-7-28-8-6-24;1-3-16-15(23)20-14-18-10-5-4-9(6-11(10)19-14)21-7-12(17-8-21)13(22)24-2;1-2-15-14(23)19-13-17-9-4-3-8(5-10(9)18-13)20-6-11(12(21)22)16-7-20;1-21-11(16)8-5-13(6-12-8)7-2-3-9(14(17)18)10(4-7)15(19)20;7-4-1-2-5(8(10)11)6(3-4)9(12)13;1-9-5(8)4-2-6-3-7-4/h3-4,9-11H,2,5-8H2,1H3,(H3,19,21,22,23,27);4-8H,3H2,1-2H3,(H3,16,18,19,20,23);3-7H,2H2,1H3,(H,21,22)(H3,15,17,18,19,23);2-6H,1H3;1-3H;2-3H,1H3,(H,6,7)
InChIKeyLGBGADVXPAKNJP-UHFFFAOYSA-N
XLogP7.94
TPSA627.69 Ų
H-Bond Donors11
H-Bond Acceptors32
Rotatable Bonds19
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001630.47
LogP ≤ 57.94
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]imidazole-4-carboxylic acid;1-ethyl-3-[6-[4-(morpholine-4-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]urea;4-fluoro-1,2-dinitrobenzene;methyl 1-(3,4-dinitrophenyl)imidazole-4-carboxylate;methyl 1-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]imidazole-4-carboxylate;methyl 1H-imidazole-5-carboxylate?
The IUPAC name of 1-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]imidazole-4-carboxylic acid;1-ethyl-3-[6-[4-(morpholine-4-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]urea;4-fluoro-1,2-dinitrobenzene;methyl 1-(3,4-dinitrophenyl)imidazole-4-carboxylate;methyl 1-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]imidazole-4-carboxylate;methyl 1H-imidazole-5-carboxylate (CID 159340355) is 1-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]imidazole-4-carboxylic acid;1-ethyl-3-[6-[4-(morpholine-4-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]urea;4-fluoro-1,2-dinitrobenzene;methyl 1-(3,4-dinitrophenyl)imidazole-4-carboxylate;methyl 1-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]imidazole-4-carboxylate;methyl 1H-imidazole-5-carboxylate.
What is the SMILES notation for 1-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]imidazole-4-carboxylic acid;1-ethyl-3-[6-[4-(morpholine-4-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]urea;4-fluoro-1,2-dinitrobenzene;methyl 1-(3,4-dinitrophenyl)imidazole-4-carboxylate;methyl 1-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]imidazole-4-carboxylate;methyl 1H-imidazole-5-carboxylate?
The canonical SMILES for 1-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]imidazole-4-carboxylic acid;1-ethyl-3-[6-[4-(morpholine-4-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]urea;4-fluoro-1,2-dinitrobenzene;methyl 1-(3,4-dinitrophenyl)imidazole-4-carboxylate;methyl 1-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]imidazole-4-carboxylate;methyl 1H-imidazole-5-carboxylate is CCNC(=O)Nc1nc2ccc(-n3cnc(C(=O)N4CCOCC4)c3)cc2[nH]1.CCNC(=O)Nc1nc2ccc(-n3cnc(C(=O)O)c3)cc2[nH]1.CCNC(=O)Nc1nc2ccc(-n3cnc(C(=O)OC)c3)cc2[nH]1.COC(=O)c1cn(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)cn1.COC(=O)c1cnc[nH]1.O=[N+]([O-])c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]imidazole-4-carboxylic acid;1-ethyl-3-[6-[4-(morpholine-4-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]urea;4-fluoro-1,2-dinitrobenzene;methyl 1-(3,4-dinitrophenyl)imidazole-4-carboxylate;methyl 1-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]imidazole-4-carboxylate;methyl 1H-imidazole-5-carboxylate?
The InChIKey is LGBGADVXPAKNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O3.C15H16N6O3.C14H14N6O3.C11H8N4O6.C6H3FN2O4.C5H6N2O2/c1-2-19-18(27)23-17-21-13-4-3-12(9-14(13)22-17)25-10-15(20-11-25)16(26)24-5-7-28-8-6-24;1-3-16-15(23)20-14-18-10-5-4-9(6-11(10)19-14)21-7-12(17-8-21)13(22)24-2;1-2-15-14(23)19-13-17-9-4-3-8(5-10(9)18-13)20-6-11(12(21)22)16-7-20;1-21-11(16)8-5-13(6-12-8)7-2-3-9(14(17)18)10(4-7)15(19)20;7-4-1-2-5(8(10)11)6(3-4)9(12)13;1-9-5(8)4-2-6-3-7-4/h3-4,9-11H,2,5-8H2,1H3,(H3,19,21,22,23,27);4-8H,3H2,1-2H3,(H3,16,18,19,20,23);3-7H,2H2,1H3,(H,21,22)(H3,15,17,18,19,23);2-6H,1H3;1-3H;2-3H,1H3,(H,6,7).
What are the key properties of 1-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]imidazole-4-carboxylic acid;1-ethyl-3-[6-[4-(morpholine-4-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]urea;4-fluoro-1,2-dinitrobenzene;methyl 1-(3,4-dinitrophenyl)imidazole-4-carboxylate;methyl 1-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]imidazole-4-carboxylate;methyl 1H-imidazole-5-carboxylate?
1-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]imidazole-4-carboxylic acid;1-ethyl-3-[6-[4-(morpholine-4-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]urea;4-fluoro-1,2-dinitrobenzene;methyl 1-(3,4-dinitrophenyl)imidazole-4-carboxylate;methyl 1-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]imidazole-4-carboxylate;methyl 1H-imidazole-5-carboxylate has a molecular weight of 1630.47 g/mol, XLogP of 7.94, 19 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]imidazole-4-carboxylic acid;1-ethyl-3-[6-[4-(morpholine-4-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]urea;4-fluoro-1,2-dinitrobenzene;methyl 1-(3,4-dinitrophenyl)imidazole-4-carboxylate;methyl 1-[2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]imidazole-4-carboxylate;methyl 1H-imidazole-5-carboxylate is sourced from PubChem (CID 159340355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).