5-[(E)-2-(3-amino-5-chloro-2-diazenylphenyl)ethenyl]-N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]pyrimidin-2-amine

C23H25ClN8O2S — CID 89362252

About 5-[(E)-2-(3-amino-5-chloro-2-diazenylphenyl)ethenyl]-N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]pyrimidin-2-amine

5-[(E)-2-(3-amino-5-chloro-2-diazenylphenyl)ethenyl]-N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]pyrimidin-2-amine (PubChem CID 89362252) has the molecular formula C23H25ClN8O2S and a molecular weight of 513.03 g/mol. Its IUPAC name is 5-[(E)-2-(3-amino-5-chloro-2-diazenylphenyl)ethenyl]-N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[(E)-2-(3-amino-5-chloro-2-diazenylphenyl)ethenyl]-N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]pyrimidin-2-amine
• PubChem CID: 89362252
• Molecular Formula: C23H25ClN8O2S
• Molecular Weight: 513.03 g/mol
• Exact Mass: 512.15
• IUPAC Name: 5-[(E)-2-(3-amino-5-chloro-2-diazenylphenyl)ethenyl]-N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]pyrimidin-2-amine
• SMILES: [H]/N=N/c1c(N)cc(Cl)cc1/C=C/c1cnc(Nc2ccc(S(=O)(=O)N3CCCNCC3)cc2)nc1
• InChI: InChI=1S/C23H25ClN8O2S/c24-18-12-17(22(31-26)21(25)13-18)3-2-16-14-28-23(29-15-16)30-19-4-6-20(7-5-19)35(33,34)32-10-1-8-27-9-11-32/h2-7,12-15,26-27H,1,8-11,25H2,(H,28,29,30)/b3-2+,31-26+
• InChIKey: HMCJTZFCCOTKGH-BERRIRIUSA-N
• XLogP: 4.27
• TPSA: 149.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.03
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(3-amino-5-chloro-2-diazenylphenyl)ethenyl]-N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]pyrimidin-2-amine?

The IUPAC name of 5-[(E)-2-(3-amino-5-chloro-2-diazenylphenyl)ethenyl]-N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]pyrimidin-2-amine (CID 89362252) is 5-[(E)-2-(3-amino-5-chloro-2-diazenylphenyl)ethenyl]-N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]pyrimidin-2-amine.

What is the SMILES notation for 5-[(E)-2-(3-amino-5-chloro-2-diazenylphenyl)ethenyl]-N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]pyrimidin-2-amine?

The canonical SMILES for 5-[(E)-2-(3-amino-5-chloro-2-diazenylphenyl)ethenyl]-N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]pyrimidin-2-amine is [H]/N=N/c1c(N)cc(Cl)cc1/C=C/c1cnc(Nc2ccc(S(=O)(=O)N3CCCNCC3)cc2)nc1.

What is the InChIKey of 5-[(E)-2-(3-amino-5-chloro-2-diazenylphenyl)ethenyl]-N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]pyrimidin-2-amine?

The InChIKey is HMCJTZFCCOTKGH-BERRIRIUSA-N. The full InChI is InChI=1S/C23H25ClN8O2S/c24-18-12-17(22(31-26)21(25)13-18)3-2-16-14-28-23(29-15-16)30-19-4-6-20(7-5-19)35(33,34)32-10-1-8-27-9-11-32/h2-7,12-15,26-27H,1,8-11,25H2,(H,28,29,30)/b3-2+,31-26+.

What are the key properties of 5-[(E)-2-(3-amino-5-chloro-2-diazenylphenyl)ethenyl]-N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]pyrimidin-2-amine?

5-[(E)-2-(3-amino-5-chloro-2-diazenylphenyl)ethenyl]-N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]pyrimidin-2-amine has a molecular weight of 513.03 g/mol, XLogP of 4.27, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-2-(3-amino-5-chloro-2-diazenylphenyl)ethenyl]-N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 89362252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).