N-[2-[[4-[2-[(2-imidazol-1-ylpyrimidin-5-yl)methyl-methylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide

C36H33N7O6 — CID 164728864

About N-[2-[[4-[2-[(2-imidazol-1-ylpyrimidin-5-yl)methyl-methylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide

N-[2-[[4-[2-[(2-imidazol-1-ylpyrimidin-5-yl)methyl-methylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide (PubChem CID 164728864) has the molecular formula C36H33N7O6 and a molecular weight of 659.70 g/mol. Its IUPAC name is N-[2-[[4-[2-[(2-imidazol-1-ylpyrimidin-5-yl)methyl-methylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[2-[(2-imidazol-1-ylpyrimidin-5-yl)methyl-methylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
• PubChem CID: 164728864
• Molecular Formula: C36H33N7O6
• Molecular Weight: 659.70 g/mol
• Exact Mass: 659.25
• IUPAC Name: N-[2-[[4-[2-[(2-imidazol-1-ylpyrimidin-5-yl)methyl-methylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide
• SMILES: COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(CCN(C)Cc3cnc(-n4ccnc4)nc3)cc2)cc1OC
• InChI: InChI=1S/C36H33N7O6/c1-42(21-24-19-38-36(39-20-24)43-15-13-37-22-43)14-12-23-8-10-25(11-9-23)40-34(45)27-16-31(47-2)32(48-3)17-28(27)41-35(46)33-18-29(44)26-6-4-5-7-30(26)49-33/h4-11,13,15-20,22H,12,14,21H2,1-3H3,(H,40,45)(H,41,46)
• InChIKey: XRTTYMUVKHOBHZ-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 153.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.70
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-[(2-imidazol-1-ylpyrimidin-5-yl)methyl-methylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?

The IUPAC name of N-[2-[[4-[2-[(2-imidazol-1-ylpyrimidin-5-yl)methyl-methylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide (CID 164728864) is N-[2-[[4-[2-[(2-imidazol-1-ylpyrimidin-5-yl)methyl-methylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide.

What is the SMILES notation for N-[2-[[4-[2-[(2-imidazol-1-ylpyrimidin-5-yl)methyl-methylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?

The canonical SMILES for N-[2-[[4-[2-[(2-imidazol-1-ylpyrimidin-5-yl)methyl-methylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide is COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(CCN(C)Cc3cnc(-n4ccnc4)nc3)cc2)cc1OC.

What is the InChIKey of N-[2-[[4-[2-[(2-imidazol-1-ylpyrimidin-5-yl)methyl-methylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?

The InChIKey is XRTTYMUVKHOBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N7O6/c1-42(21-24-19-38-36(39-20-24)43-15-13-37-22-43)14-12-23-8-10-25(11-9-23)40-34(45)27-16-31(47-2)32(48-3)17-28(27)41-35(46)33-18-29(44)26-6-4-5-7-30(26)49-33/h4-11,13,15-20,22H,12,14,21H2,1-3H3,(H,40,45)(H,41,46).

What are the key properties of N-[2-[[4-[2-[(2-imidazol-1-ylpyrimidin-5-yl)methyl-methylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide?

N-[2-[[4-[2-[(2-imidazol-1-ylpyrimidin-5-yl)methyl-methylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide has a molecular weight of 659.70 g/mol, XLogP of 4.97, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[2-[(2-imidazol-1-ylpyrimidin-5-yl)methyl-methylamino]ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 164728864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).