1-ethyl-3-[6-(4-methyl-3-oxocyclohexa-1,5-dien-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea

C73H77N19O9 — CID 158728314

IUPAC1-ethyl-3-[6-(4-methyl-3-oxocyclohexa-1,5-dien-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ccccn3)cc(-c3ccc(OCCN4CCOCC4)nc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3ncccn3)cc(C3=CC(=O)C(C)C=C3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ccccn3)cc(-c3ccc(OCCN4CCOCC4)nc3)cc2[nH]1
InChIInChI=1S/C26H29N7O3.C26H28N6O4.C21H20N6O2/c1-2-27-26(34)32-25-30-22-16-19(15-20(24(22)31-25)21-5-3-4-8-28-21)18-6-7-23(29-17-18)36-14-11-33-9-12-35-13-10-33;1-2-35-26(33)31-25-29-22-16-19(15-20(24(22)30-25)21-5-3-4-8-27-21)18-6-7-23(28-17-18)36-14-11-32-9-12-34-13-10-32;1-3-22-21(29)27-20-25-16-10-14(13-6-5-12(2)17(28)11-13)9-15(18(16)26-20)19-23-7-4-8-24-19/h3-8,15-17H,2,9-14H2,1H3,(H3,27,30,31,32,34);3-8,15-17H,2,9-14H2,1H3,(H2,29,30,31,33);4-12H,3H2,1-2H3,(H3,22,25,26,27,29)
InChIKeyIKUBNCRFYVXFDY-UHFFFAOYSA-N
MW1364.54 g/mol
LogP10.83
Rot. Bonds20

About 1-ethyl-3-[6-(4-methyl-3-oxocyclohexa-1,5-dien-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea

1-ethyl-3-[6-(4-methyl-3-oxocyclohexa-1,5-dien-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea (PubChem CID 158728314) has the molecular formula C73H77N19O9 and a molecular weight of 1364.54 g/mol. Its IUPAC name is 1-ethyl-3-[6-(4-methyl-3-oxocyclohexa-1,5-dien-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-(4-methyl-3-oxocyclohexa-1,5-dien-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
PubChem CID158728314
Molecular FormulaC73H77N19O9
Molecular Weight1364.54 g/mol
Exact Mass1363.62
IUPAC Name1-ethyl-3-[6-(4-methyl-3-oxocyclohexa-1,5-dien-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ccccn3)cc(-c3ccc(OCCN4CCOCC4)nc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3ncccn3)cc(C3=CC(=O)C(C)C=C3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ccccn3)cc(-c3ccc(OCCN4CCOCC4)nc3)cc2[nH]1
InChIInChI=1S/C26H29N7O3.C26H28N6O4.C21H20N6O2/c1-2-27-26(34)32-25-30-22-16-19(15-20(24(22)31-25)21-5-3-4-8-28-21)18-6-7-23(29-17-18)36-14-11-33-9-12-35-13-10-33;1-2-35-26(33)31-25-29-22-16-19(15-20(24(22)30-25)21-5-3-4-8-27-21)18-6-7-23(28-17-18)36-14-11-32-9-12-34-13-10-32;1-3-22-21(29)27-20-25-16-10-14(13-6-5-12(2)17(28)11-13)9-15(18(16)26-20)19-23-7-4-8-24-19/h3-8,15-17H,2,9-14H2,1H3,(H3,27,30,31,32,34);3-8,15-17H,2,9-14H2,1H3,(H2,29,30,31,33);4-12H,3H2,1-2H3,(H3,22,25,26,27,29)
InChIKeyIKUBNCRFYVXFDY-UHFFFAOYSA-N
XLogP10.83
TPSA344.44 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001364.54
LogP ≤ 510.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Analyze 1-ethyl-3-[6-(4-methyl-3-oxocyclohexa-1,5-dien-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-(4-methyl-3-oxocyclohexa-1,5-dien-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-(4-methyl-3-oxocyclohexa-1,5-dien-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea (CID 158728314) is 1-ethyl-3-[6-(4-methyl-3-oxocyclohexa-1,5-dien-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-(4-methyl-3-oxocyclohexa-1,5-dien-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-(4-methyl-3-oxocyclohexa-1,5-dien-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-c3ccccn3)cc(-c3ccc(OCCN4CCOCC4)nc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3ncccn3)cc(C3=CC(=O)C(C)C=C3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ccccn3)cc(-c3ccc(OCCN4CCOCC4)nc3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[6-(4-methyl-3-oxocyclohexa-1,5-dien-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea?
The InChIKey is IKUBNCRFYVXFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3.C26H28N6O4.C21H20N6O2/c1-2-27-26(34)32-25-30-22-16-19(15-20(24(22)31-25)21-5-3-4-8-28-21)18-6-7-23(29-17-18)36-14-11-33-9-12-35-13-10-33;1-2-35-26(33)31-25-29-22-16-19(15-20(24(22)30-25)21-5-3-4-8-27-21)18-6-7-23(28-17-18)36-14-11-32-9-12-34-13-10-32;1-3-22-21(29)27-20-25-16-10-14(13-6-5-12(2)17(28)11-13)9-15(18(16)26-20)19-23-7-4-8-24-19/h3-8,15-17H,2,9-14H2,1H3,(H3,27,30,31,32,34);3-8,15-17H,2,9-14H2,1H3,(H2,29,30,31,33);4-12H,3H2,1-2H3,(H3,22,25,26,27,29).
What are the key properties of 1-ethyl-3-[6-(4-methyl-3-oxocyclohexa-1,5-dien-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[6-(4-methyl-3-oxocyclohexa-1,5-dien-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea has a molecular weight of 1364.54 g/mol, XLogP of 10.83, 20 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-(4-methyl-3-oxocyclohexa-1,5-dien-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 158728314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).