5-chloro-4-N-(2-chlorophenyl)-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine

C23H25Cl2N5O — CID 66830322

About 5-chloro-4-N-(2-chlorophenyl)-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine

5-chloro-4-N-(2-chlorophenyl)-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine (PubChem CID 66830322) has the molecular formula C23H25Cl2N5O and a molecular weight of 458.39 g/mol. Its IUPAC name is 5-chloro-4-N-(2-chlorophenyl)-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(2-chlorophenyl)-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine
• PubChem CID: 66830322
• Molecular Formula: C23H25Cl2N5O
• Molecular Weight: 458.39 g/mol
• Exact Mass: 457.14
• IUPAC Name: 5-chloro-4-N-(2-chlorophenyl)-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine
• SMILES: COCCN1CCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4Cl)n3)cc2CC1
• InChI: InChI=1S/C23H25Cl2N5O/c1-31-13-12-30-10-8-16-6-7-18(14-17(16)9-11-30)27-23-26-15-20(25)22(29-23)28-21-5-3-2-4-19(21)24/h2-7,14-15H,8-13H2,1H3,(H2,26,27,28,29)
• InChIKey: JMHGVONUIOIOKE-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 62.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.39
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2-chlorophenyl)-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-(2-chlorophenyl)-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine (CID 66830322) is 5-chloro-4-N-(2-chlorophenyl)-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-(2-chlorophenyl)-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-(2-chlorophenyl)-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine is COCCN1CCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4Cl)n3)cc2CC1.

What is the InChIKey of 5-chloro-4-N-(2-chlorophenyl)-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine?

The InChIKey is JMHGVONUIOIOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N5O/c1-31-13-12-30-10-8-16-6-7-18(14-17(16)9-11-30)27-23-26-15-20(25)22(29-23)28-21-5-3-2-4-19(21)24/h2-7,14-15H,8-13H2,1H3,(H2,26,27,28,29).

What are the key properties of 5-chloro-4-N-(2-chlorophenyl)-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine?

5-chloro-4-N-(2-chlorophenyl)-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine has a molecular weight of 458.39 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(2-chlorophenyl)-2-N-[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 66830322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).