N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide

C22H24Cl2N6O4 — CID 22541725

About N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide

N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide (PubChem CID 22541725) has the molecular formula C22H24Cl2N6O4 and a molecular weight of 507.38 g/mol. Its IUPAC name is N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide.

Molecular Properties

• Compound Name: N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
• PubChem CID: 22541725
• Molecular Formula: C22H24Cl2N6O4
• Molecular Weight: 507.38 g/mol
• Exact Mass: 506.12
• IUPAC Name: N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
• SMILES: COc1ccc(CCNc2ncnc(NNC(=O)COc3ccc(Cl)cc3Cl)c2N)cc1OC
• InChI: InChI=1S/C22H24Cl2N6O4/c1-32-17-5-3-13(9-18(17)33-2)7-8-26-21-20(25)22(28-12-27-21)30-29-19(31)11-34-16-6-4-14(23)10-15(16)24/h3-6,9-10,12H,7-8,11,25H2,1-2H3,(H,29,31)(H2,26,27,28,30)
• InChIKey: OWBULTJVXFVYRK-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 132.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.38
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?

The IUPAC name of N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide (CID 22541725) is N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide.

What is the SMILES notation for N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?

The canonical SMILES for N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide is COc1ccc(CCNc2ncnc(NNC(=O)COc3ccc(Cl)cc3Cl)c2N)cc1OC.

What is the InChIKey of N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?

The InChIKey is OWBULTJVXFVYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N6O4/c1-32-17-5-3-13(9-18(17)33-2)7-8-26-21-20(25)22(28-12-27-21)30-29-19(31)11-34-16-6-4-14(23)10-15(16)24/h3-6,9-10,12H,7-8,11,25H2,1-2H3,(H,29,31)(H2,26,27,28,30).

What are the key properties of N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?

N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide has a molecular weight of 507.38 g/mol, XLogP of 3.56, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide is sourced from PubChem (CID 22541725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).