N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-phenylpyrimidin-2-yl]methanamine

C31H32N6O — CID 68774577

About N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-phenylpyrimidin-2-yl]methanamine

N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-phenylpyrimidin-2-yl]methanamine (PubChem CID 68774577) has the molecular formula C31H32N6O and a molecular weight of 504.64 g/mol. Its IUPAC name is N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-phenylpyrimidin-2-yl]methanamine.

Molecular Properties

• Compound Name: N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-phenylpyrimidin-2-yl]methanamine
• PubChem CID: 68774577
• Molecular Formula: C31H32N6O
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.26
• IUPAC Name: N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-phenylpyrimidin-2-yl]methanamine
• SMILES: Cc1nc2ccc(-c3ccc4c(c3)CN(c3nc(CN(C)C)nc(C)c3-c3ccccc3)CCO4)cc2[nH]1
• InChI: InChI=1S/C31H32N6O/c1-20-30(22-8-6-5-7-9-22)31(35-29(32-20)19-36(3)4)37-14-15-38-28-13-11-23(16-25(28)18-37)24-10-12-26-27(17-24)34-21(2)33-26/h5-13,16-17H,14-15,18-19H2,1-4H3,(H,33,34)
• InChIKey: ALEXVBYDLGHAGZ-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 70.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-phenylpyrimidin-2-yl]methanamine?

The IUPAC name of N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-phenylpyrimidin-2-yl]methanamine (CID 68774577) is N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-phenylpyrimidin-2-yl]methanamine.

What is the SMILES notation for N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-phenylpyrimidin-2-yl]methanamine?

The canonical SMILES for N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-phenylpyrimidin-2-yl]methanamine is Cc1nc2ccc(-c3ccc4c(c3)CN(c3nc(CN(C)C)nc(C)c3-c3ccccc3)CCO4)cc2[nH]1.

What is the InChIKey of N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-phenylpyrimidin-2-yl]methanamine?

The InChIKey is ALEXVBYDLGHAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O/c1-20-30(22-8-6-5-7-9-22)31(35-29(32-20)19-36(3)4)37-14-15-38-28-13-11-23(16-25(28)18-37)24-10-12-26-27(17-24)34-21(2)33-26/h5-13,16-17H,14-15,18-19H2,1-4H3,(H,33,34).

What are the key properties of N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-phenylpyrimidin-2-yl]methanamine?

N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-phenylpyrimidin-2-yl]methanamine has a molecular weight of 504.64 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-phenylpyrimidin-2-yl]methanamine is sourced from PubChem (CID 68774577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).