6-[[2-amino-6-(2,3-dichlorophenyl)pyrimidin-4-yl]amino]-1-(3,4-dichlorophenyl)hexan-1-one

C22H20Cl4N4O — CID 158825706

About 6-[[2-amino-6-(2,3-dichlorophenyl)pyrimidin-4-yl]amino]-1-(3,4-dichlorophenyl)hexan-1-one

6-[[2-amino-6-(2,3-dichlorophenyl)pyrimidin-4-yl]amino]-1-(3,4-dichlorophenyl)hexan-1-one (PubChem CID 158825706) has the molecular formula C22H20Cl4N4O and a molecular weight of 498.24 g/mol. Its IUPAC name is 6-[[2-amino-6-(2,3-dichlorophenyl)pyrimidin-4-yl]amino]-1-(3,4-dichlorophenyl)hexan-1-one.

Molecular Properties

• Compound Name: 6-[[2-amino-6-(2,3-dichlorophenyl)pyrimidin-4-yl]amino]-1-(3,4-dichlorophenyl)hexan-1-one
• PubChem CID: 158825706
• Molecular Formula: C22H20Cl4N4O
• Molecular Weight: 498.24 g/mol
• Exact Mass: 496.04
• IUPAC Name: 6-[[2-amino-6-(2,3-dichlorophenyl)pyrimidin-4-yl]amino]-1-(3,4-dichlorophenyl)hexan-1-one
• SMILES: Nc1nc(NCCCCCC(=O)c2ccc(Cl)c(Cl)c2)cc(-c2cccc(Cl)c2Cl)n1
• InChI: InChI=1S/C22H20Cl4N4O/c23-15-9-8-13(11-17(15)25)19(31)7-2-1-3-10-28-20-12-18(29-22(27)30-20)14-5-4-6-16(24)21(14)26/h4-6,8-9,11-12H,1-3,7,10H2,(H3,27,28,29,30)
• InChIKey: JUFGABQOVICCNG-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 80.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.24
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[2-amino-6-(2,3-dichlorophenyl)pyrimidin-4-yl]amino]-1-(3,4-dichlorophenyl)hexan-1-one?

The IUPAC name of 6-[[2-amino-6-(2,3-dichlorophenyl)pyrimidin-4-yl]amino]-1-(3,4-dichlorophenyl)hexan-1-one (CID 158825706) is 6-[[2-amino-6-(2,3-dichlorophenyl)pyrimidin-4-yl]amino]-1-(3,4-dichlorophenyl)hexan-1-one.

What is the SMILES notation for 6-[[2-amino-6-(2,3-dichlorophenyl)pyrimidin-4-yl]amino]-1-(3,4-dichlorophenyl)hexan-1-one?

The canonical SMILES for 6-[[2-amino-6-(2,3-dichlorophenyl)pyrimidin-4-yl]amino]-1-(3,4-dichlorophenyl)hexan-1-one is Nc1nc(NCCCCCC(=O)c2ccc(Cl)c(Cl)c2)cc(-c2cccc(Cl)c2Cl)n1.

What is the InChIKey of 6-[[2-amino-6-(2,3-dichlorophenyl)pyrimidin-4-yl]amino]-1-(3,4-dichlorophenyl)hexan-1-one?

The InChIKey is JUFGABQOVICCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl4N4O/c23-15-9-8-13(11-17(15)25)19(31)7-2-1-3-10-28-20-12-18(29-22(27)30-20)14-5-4-6-16(24)21(14)26/h4-6,8-9,11-12H,1-3,7,10H2,(H3,27,28,29,30).

What are the key properties of 6-[[2-amino-6-(2,3-dichlorophenyl)pyrimidin-4-yl]amino]-1-(3,4-dichlorophenyl)hexan-1-one?

6-[[2-amino-6-(2,3-dichlorophenyl)pyrimidin-4-yl]amino]-1-(3,4-dichlorophenyl)hexan-1-one has a molecular weight of 498.24 g/mol, XLogP of 7.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-amino-6-(2,3-dichlorophenyl)pyrimidin-4-yl]amino]-1-(3,4-dichlorophenyl)hexan-1-one is sourced from PubChem (CID 158825706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).