4-N-benzyl-6-N-(4-chloro-2-methylphenyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine

C23H21ClN6 — CID 22546509

About 4-N-benzyl-6-N-(4-chloro-2-methylphenyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine

4-N-benzyl-6-N-(4-chloro-2-methylphenyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine (PubChem CID 22546509) has the molecular formula C23H21ClN6 and a molecular weight of 416.92 g/mol. Its IUPAC name is 4-N-benzyl-6-N-(4-chloro-2-methylphenyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine.

Molecular Properties

• Compound Name: 4-N-benzyl-6-N-(4-chloro-2-methylphenyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine
• PubChem CID: 22546509
• Molecular Formula: C23H21ClN6
• Molecular Weight: 416.92 g/mol
• Exact Mass: 416.15
• IUPAC Name: 4-N-benzyl-6-N-(4-chloro-2-methylphenyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine
• SMILES: Cc1cc(Cl)ccc1Nc1ncnc(N(Cc2ccccc2)c2ccccn2)c1N
• InChI: InChI=1S/C23H21ClN6/c1-16-13-18(24)10-11-19(16)29-22-21(25)23(28-15-27-22)30(20-9-5-6-12-26-20)14-17-7-3-2-4-8-17/h2-13,15H,14,25H2,1H3,(H,27,28,29)
• InChIKey: GPYLVAQRDHHOQM-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 79.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.92
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-N-(4-chloro-2-methylphenyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine?

The IUPAC name of 4-N-benzyl-6-N-(4-chloro-2-methylphenyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine (CID 22546509) is 4-N-benzyl-6-N-(4-chloro-2-methylphenyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine.

What is the SMILES notation for 4-N-benzyl-6-N-(4-chloro-2-methylphenyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine?

The canonical SMILES for 4-N-benzyl-6-N-(4-chloro-2-methylphenyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine is Cc1cc(Cl)ccc1Nc1ncnc(N(Cc2ccccc2)c2ccccn2)c1N.

What is the InChIKey of 4-N-benzyl-6-N-(4-chloro-2-methylphenyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine?

The InChIKey is GPYLVAQRDHHOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6/c1-16-13-18(24)10-11-19(16)29-22-21(25)23(28-15-27-22)30(20-9-5-6-12-26-20)14-17-7-3-2-4-8-17/h2-13,15H,14,25H2,1H3,(H,27,28,29).

What are the key properties of 4-N-benzyl-6-N-(4-chloro-2-methylphenyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine?

4-N-benzyl-6-N-(4-chloro-2-methylphenyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine has a molecular weight of 416.92 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-benzyl-6-N-(4-chloro-2-methylphenyl)-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine is sourced from PubChem (CID 22546509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).