1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(6-methoxy-2-pyridinyl)-6-pyrimidin-5-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(4-methyl-2-pyridinyl)-6-[2-oxo-1-(2-oxobutyl)-4-pyridinyl]-1H-benzimidazol-2-yl]urea

C66H65N19O7 — CID 157438224

IUPAC1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(6-methoxy-2-pyridinyl)-6-pyrimidin-5-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(4-methyl-2-pyridinyl)-6-[2-oxo-1-(2-oxobutyl)-4-pyridinyl]-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3cc(C)ccn3)cc(-c3ccn(CC(=O)CC)c(=O)c3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3cc(OC)ccn3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3cccc(OC)n3)cc(-c3cncnc3)cc2[nH]1
InChIInChI=1S/C25H26N6O3.C21H20N6O2.C20H19N7O2/c1-4-18(32)14-31-9-7-16(13-22(31)33)17-11-19(20-10-15(3)6-8-27-20)23-21(12-17)28-24(29-23)30-25(34)26-5-2;1-3-23-21(28)27-20-25-18-10-14(13-5-4-7-22-12-13)9-16(19(18)26-20)17-11-15(29-2)6-8-24-17;1-3-23-20(28)27-19-25-16-8-12(13-9-21-11-22-10-13)7-14(18(16)26-19)15-5-4-6-17(24-15)29-2/h6-13H,4-5,14H2,1-3H3,(H3,26,28,29,30,34);4-12H,3H2,1-2H3,(H3,23,25,26,27,28);4-11H,3H2,1-2H3,(H3,23,25,26,27,28)
InChIKeyBRIYFYHTRIEIAJ-UHFFFAOYSA-N
MW1236.37 g/mol
LogP10.95
Rot. Bonds17

About 1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(6-methoxy-2-pyridinyl)-6-pyrimidin-5-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(4-methyl-2-pyridinyl)-6-[2-oxo-1-(2-oxobutyl)-4-pyridinyl]-1H-benzimidazol-2-yl]urea

1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(6-methoxy-2-pyridinyl)-6-pyrimidin-5-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(4-methyl-2-pyridinyl)-6-[2-oxo-1-(2-oxobutyl)-4-pyridinyl]-1H-benzimidazol-2-yl]urea (PubChem CID 157438224) has the molecular formula C66H65N19O7 and a molecular weight of 1236.37 g/mol. Its IUPAC name is 1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(6-methoxy-2-pyridinyl)-6-pyrimidin-5-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(4-methyl-2-pyridinyl)-6-[2-oxo-1-(2-oxobutyl)-4-pyridinyl]-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(6-methoxy-2-pyridinyl)-6-pyrimidin-5-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(4-methyl-2-pyridinyl)-6-[2-oxo-1-(2-oxobutyl)-4-pyridinyl]-1H-benzimidazol-2-yl]urea
PubChem CID157438224
Molecular FormulaC66H65N19O7
Molecular Weight1236.37 g/mol
Exact Mass1235.53
IUPAC Name1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(6-methoxy-2-pyridinyl)-6-pyrimidin-5-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(4-methyl-2-pyridinyl)-6-[2-oxo-1-(2-oxobutyl)-4-pyridinyl]-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3cc(C)ccn3)cc(-c3ccn(CC(=O)CC)c(=O)c3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3cc(OC)ccn3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3cccc(OC)n3)cc(-c3cncnc3)cc2[nH]1
InChIInChI=1S/C25H26N6O3.C21H20N6O2.C20H19N7O2/c1-4-18(32)14-31-9-7-16(13-22(31)33)17-11-19(20-10-15(3)6-8-27-20)23-21(12-17)28-24(29-23)30-25(34)26-5-2;1-3-23-21(28)27-20-25-18-10-14(13-5-4-7-22-12-13)9-16(19(18)26-20)17-11-15(29-2)6-8-24-17;1-3-23-20(28)27-19-25-16-8-12(13-9-21-11-22-10-13)7-14(18(16)26-19)15-5-4-6-17(24-15)29-2/h6-13H,4-5,14H2,1-3H3,(H3,26,28,29,30,34);4-12H,3H2,1-2H3,(H3,23,25,26,27,28);4-11H,3H2,1-2H3,(H3,23,25,26,27,28)
InChIKeyBRIYFYHTRIEIAJ-UHFFFAOYSA-N
XLogP10.95
TPSA344.30 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms92
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001236.37
LogP ≤ 510.95
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Analyze 1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(6-methoxy-2-pyridinyl)-6-pyrimidin-5-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(4-methyl-2-pyridinyl)-6-[2-oxo-1-(2-oxobutyl)-4-pyridinyl]-1H-benzimidazol-2-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(6-methoxy-2-pyridinyl)-6-pyrimidin-5-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(4-methyl-2-pyridinyl)-6-[2-oxo-1-(2-oxobutyl)-4-pyridinyl]-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(6-methoxy-2-pyridinyl)-6-pyrimidin-5-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(4-methyl-2-pyridinyl)-6-[2-oxo-1-(2-oxobutyl)-4-pyridinyl]-1H-benzimidazol-2-yl]urea (CID 157438224) is 1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(6-methoxy-2-pyridinyl)-6-pyrimidin-5-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(4-methyl-2-pyridinyl)-6-[2-oxo-1-(2-oxobutyl)-4-pyridinyl]-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(6-methoxy-2-pyridinyl)-6-pyrimidin-5-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(4-methyl-2-pyridinyl)-6-[2-oxo-1-(2-oxobutyl)-4-pyridinyl]-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(6-methoxy-2-pyridinyl)-6-pyrimidin-5-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(4-methyl-2-pyridinyl)-6-[2-oxo-1-(2-oxobutyl)-4-pyridinyl]-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-c3cc(C)ccn3)cc(-c3ccn(CC(=O)CC)c(=O)c3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3cc(OC)ccn3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3cccc(OC)n3)cc(-c3cncnc3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(6-methoxy-2-pyridinyl)-6-pyrimidin-5-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(4-methyl-2-pyridinyl)-6-[2-oxo-1-(2-oxobutyl)-4-pyridinyl]-1H-benzimidazol-2-yl]urea?
The InChIKey is BRIYFYHTRIEIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3.C21H20N6O2.C20H19N7O2/c1-4-18(32)14-31-9-7-16(13-22(31)33)17-11-19(20-10-15(3)6-8-27-20)23-21(12-17)28-24(29-23)30-25(34)26-5-2;1-3-23-21(28)27-20-25-18-10-14(13-5-4-7-22-12-13)9-16(19(18)26-20)17-11-15(29-2)6-8-24-17;1-3-23-20(28)27-19-25-16-8-12(13-9-21-11-22-10-13)7-14(18(16)26-19)15-5-4-6-17(24-15)29-2/h6-13H,4-5,14H2,1-3H3,(H3,26,28,29,30,34);4-12H,3H2,1-2H3,(H3,23,25,26,27,28);4-11H,3H2,1-2H3,(H3,23,25,26,27,28).
What are the key properties of 1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(6-methoxy-2-pyridinyl)-6-pyrimidin-5-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(4-methyl-2-pyridinyl)-6-[2-oxo-1-(2-oxobutyl)-4-pyridinyl]-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(6-methoxy-2-pyridinyl)-6-pyrimidin-5-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(4-methyl-2-pyridinyl)-6-[2-oxo-1-(2-oxobutyl)-4-pyridinyl]-1H-benzimidazol-2-yl]urea has a molecular weight of 1236.37 g/mol, XLogP of 10.95, 17 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(6-methoxy-2-pyridinyl)-6-pyrimidin-5-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(4-methyl-2-pyridinyl)-6-[2-oxo-1-(2-oxobutyl)-4-pyridinyl]-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 157438224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).