4-[(2,2-dimethylpropylamino)methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide

C30H33N5O — CID 162650861

About 4-[(2,2-dimethylpropylamino)methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide

4-[(2,2-dimethylpropylamino)methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 162650861) has the molecular formula C30H33N5O and a molecular weight of 479.63 g/mol. Its IUPAC name is 4-[(2,2-dimethylpropylamino)methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[(2,2-dimethylpropylamino)methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide
• PubChem CID: 162650861
• Molecular Formula: C30H33N5O
• Molecular Weight: 479.63 g/mol
• Exact Mass: 479.27
• IUPAC Name: 4-[(2,2-dimethylpropylamino)methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CNCC(C)(C)C)cc2)cc1Nc1nccc(-c2ccccc2)n1
• InChI: InChI=1S/C30H33N5O/c1-21-10-15-25(33-28(36)24-13-11-22(12-14-24)19-31-20-30(2,3)4)18-27(21)35-29-32-17-16-26(34-29)23-8-6-5-7-9-23/h5-18,31H,19-20H2,1-4H3,(H,33,36)(H,32,34,35)
• InChIKey: AHRPJNWYYDLQTC-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 78.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.63
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethylpropylamino)methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide?

The IUPAC name of 4-[(2,2-dimethylpropylamino)methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide (CID 162650861) is 4-[(2,2-dimethylpropylamino)methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide.

What is the SMILES notation for 4-[(2,2-dimethylpropylamino)methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide?

The canonical SMILES for 4-[(2,2-dimethylpropylamino)methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(CNCC(C)(C)C)cc2)cc1Nc1nccc(-c2ccccc2)n1.

What is the InChIKey of 4-[(2,2-dimethylpropylamino)methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide?

The InChIKey is AHRPJNWYYDLQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O/c1-21-10-15-25(33-28(36)24-13-11-22(12-14-24)19-31-20-30(2,3)4)18-27(21)35-29-32-17-16-26(34-29)23-8-6-5-7-9-23/h5-18,31H,19-20H2,1-4H3,(H,33,36)(H,32,34,35).

What are the key properties of 4-[(2,2-dimethylpropylamino)methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide?

4-[(2,2-dimethylpropylamino)methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 479.63 g/mol, XLogP of 6.58, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,2-dimethylpropylamino)methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 162650861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).