5-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-[4-(2-ethoxyethylamino)-5-fluoropyrimidin-2-yl]-6-ethylpyridine-2-carbohydrazide

C28H29ClFN7O3 — CID 71196731

About 5-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-[4-(2-ethoxyethylamino)-5-fluoropyrimidin-2-yl]-6-ethylpyridine-2-carbohydrazide

5-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-[4-(2-ethoxyethylamino)-5-fluoropyrimidin-2-yl]-6-ethylpyridine-2-carbohydrazide (PubChem CID 71196731) has the molecular formula C28H29ClFN7O3 and a molecular weight of 566.04 g/mol. Its IUPAC name is 5-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-[4-(2-ethoxyethylamino)-5-fluoropyrimidin-2-yl]-6-ethylpyridine-2-carbohydrazide.

Molecular Properties

• Compound Name: 5-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-[4-(2-ethoxyethylamino)-5-fluoropyrimidin-2-yl]-6-ethylpyridine-2-carbohydrazide
• PubChem CID: 71196731
• Molecular Formula: C28H29ClFN7O3
• Molecular Weight: 566.04 g/mol
• Exact Mass: 565.20
• IUPAC Name: 5-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-[4-(2-ethoxyethylamino)-5-fluoropyrimidin-2-yl]-6-ethylpyridine-2-carbohydrazide
• SMILES: CCOCCNc1nc(NNC(=O)c2ccc(Nc3cc(Cl)cc(-c4cccc(O)c4)c3)c(CC)n2)ncc1F
• InChI: InChI=1S/C28H29ClFN7O3/c1-3-23-24(33-20-13-18(12-19(29)15-20)17-6-5-7-21(38)14-17)8-9-25(34-23)27(39)36-37-28-32-16-22(30)26(35-28)31-10-11-40-4-2/h5-9,12-16,33,38H,3-4,10-11H2,1-2H3,(H,36,39)(H2,31,32,35,37)
• InChIKey: DUZJDIUGJXMEIR-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 133.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.04
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-[4-(2-ethoxyethylamino)-5-fluoropyrimidin-2-yl]-6-ethylpyridine-2-carbohydrazide?

The IUPAC name of 5-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-[4-(2-ethoxyethylamino)-5-fluoropyrimidin-2-yl]-6-ethylpyridine-2-carbohydrazide (CID 71196731) is 5-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-[4-(2-ethoxyethylamino)-5-fluoropyrimidin-2-yl]-6-ethylpyridine-2-carbohydrazide.

What is the SMILES notation for 5-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-[4-(2-ethoxyethylamino)-5-fluoropyrimidin-2-yl]-6-ethylpyridine-2-carbohydrazide?

The canonical SMILES for 5-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-[4-(2-ethoxyethylamino)-5-fluoropyrimidin-2-yl]-6-ethylpyridine-2-carbohydrazide is CCOCCNc1nc(NNC(=O)c2ccc(Nc3cc(Cl)cc(-c4cccc(O)c4)c3)c(CC)n2)ncc1F.

What is the InChIKey of 5-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-[4-(2-ethoxyethylamino)-5-fluoropyrimidin-2-yl]-6-ethylpyridine-2-carbohydrazide?

The InChIKey is DUZJDIUGJXMEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN7O3/c1-3-23-24(33-20-13-18(12-19(29)15-20)17-6-5-7-21(38)14-17)8-9-25(34-23)27(39)36-37-28-32-16-22(30)26(35-28)31-10-11-40-4-2/h5-9,12-16,33,38H,3-4,10-11H2,1-2H3,(H,36,39)(H2,31,32,35,37).

What are the key properties of 5-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-[4-(2-ethoxyethylamino)-5-fluoropyrimidin-2-yl]-6-ethylpyridine-2-carbohydrazide?

5-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-[4-(2-ethoxyethylamino)-5-fluoropyrimidin-2-yl]-6-ethylpyridine-2-carbohydrazide has a molecular weight of 566.04 g/mol, XLogP of 5.55, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-5-(3-hydroxyphenyl)anilino]-N'-[4-(2-ethoxyethylamino)-5-fluoropyrimidin-2-yl]-6-ethylpyridine-2-carbohydrazide is sourced from PubChem (CID 71196731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).