2-bromo-9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole;ethyl 2-[[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]amino]acetate;2-[[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]amino]acetic acid

C68H67BrN12O7 — CID 159785302

About 2-bromo-9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole;ethyl 2-[[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]amino]acetate;2-[[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]amino]acetic acid

2-bromo-9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole;ethyl 2-[[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]amino]acetate;2-[[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]amino]acetic acid (PubChem CID 159785302) has the molecular formula C68H67BrN12O7 and a molecular weight of 1244.26 g/mol. Its IUPAC name is 2-bromo-9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole;ethyl 2-[[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]amino]acetate;2-[[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-bromo-9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole;ethyl 2-[[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]amino]acetate;2-[[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]amino]acetic acid
• PubChem CID: 159785302
• Molecular Formula: C68H67BrN12O7
• Molecular Weight: 1244.26 g/mol
• Exact Mass: 1242.44
• IUPAC Name: 2-bromo-9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole;ethyl 2-[[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]amino]acetate;2-[[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]amino]acetic acid
• SMILES: CCOC(=O)CNc1ncc(-c2ccc3nc4c(n3c2)C(c2ccccc2OC)CCC4)cn1.COc1ccccc1C1CCCc2nc3ccc(-c4cnc(NCC(=O)O)nc4)cn3c21.COc1ccccc1C1CCCc2nc3ccc(Br)cn3c21
• InChI: InChI=1S/C26H27N5O3.C24H23N5O3.C18H17BrN2O/c1-3-34-24(32)15-29-26-27-13-18(14-28-26)17-11-12-23-30-21-9-6-8-20(25(21)31(23)16-17)19-7-4-5-10-22(19)33-2;1-32-20-8-3-2-5-17(20)18-6-4-7-19-23(18)29-14-15(9-10-21(29)28-19)16-11-25-24(26-12-16)27-13-22(30)31;1-22-16-8-3-2-5-13(16)14-6-4-7-15-18(14)21-11-12(19)9-10-17(21)20-15/h4-5,7,10-14,16,20H,3,6,8-9,15H2,1-2H3,(H,27,28,29);2-3,5,8-12,14,18H,4,6-7,13H2,1H3,(H,30,31)(H,25,26,27);2-3,5,8-11,14H,4,6-7H2,1H3
• InChIKey: NHWHXKXXYYPNEH-UHFFFAOYSA-N
• XLogP: 12.58
• TPSA: 218.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1244.26
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-bromo-9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole;ethyl 2-[[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]amino]acetate;2-[[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]amino]acetic acid?

The IUPAC name of 2-bromo-9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole;ethyl 2-[[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]amino]acetate;2-[[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]amino]acetic acid (CID 159785302) is 2-bromo-9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole;ethyl 2-[[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]amino]acetate;2-[[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]amino]acetic acid.

What is the SMILES notation for 2-bromo-9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole;ethyl 2-[[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]amino]acetate;2-[[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]amino]acetic acid?

The canonical SMILES for 2-bromo-9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole;ethyl 2-[[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]amino]acetate;2-[[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]amino]acetic acid is CCOC(=O)CNc1ncc(-c2ccc3nc4c(n3c2)C(c2ccccc2OC)CCC4)cn1.COc1ccccc1C1CCCc2nc3ccc(-c4cnc(NCC(=O)O)nc4)cn3c21.COc1ccccc1C1CCCc2nc3ccc(Br)cn3c21.

What is the InChIKey of 2-bromo-9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole;ethyl 2-[[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]amino]acetate;2-[[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]amino]acetic acid?

The InChIKey is NHWHXKXXYYPNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3.C24H23N5O3.C18H17BrN2O/c1-3-34-24(32)15-29-26-27-13-18(14-28-26)17-11-12-23-30-21-9-6-8-20(25(21)31(23)16-17)19-7-4-5-10-22(19)33-2;1-32-20-8-3-2-5-17(20)18-6-4-7-19-23(18)29-14-15(9-10-21(29)28-19)16-11-25-24(26-12-16)27-13-22(30)31;1-22-16-8-3-2-5-13(16)14-6-4-7-15-18(14)21-11-12(19)9-10-17(21)20-15/h4-5,7,10-14,16,20H,3,6,8-9,15H2,1-2H3,(H,27,28,29);2-3,5,8-12,14,18H,4,6-7,13H2,1H3,(H,30,31)(H,25,26,27);2-3,5,8-11,14H,4,6-7H2,1H3.

What are the key properties of 2-bromo-9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole;ethyl 2-[[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]amino]acetate;2-[[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]amino]acetic acid?

2-bromo-9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole;ethyl 2-[[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]amino]acetate;2-[[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]amino]acetic acid has a molecular weight of 1244.26 g/mol, XLogP of 12.58, 15 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole;ethyl 2-[[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]amino]acetate;2-[[5-[9-(2-methoxyphenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-2-yl]pyrimidin-2-yl]amino]acetic acid is sourced from PubChem (CID 159785302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).