Ethyl 4-[2-[2-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]ethyl]phenoxy]butanoate;hydrochloride

C₂₄H₂₈Cl₂N₄O₃ — CID 155517476

About Ethyl 4-[2-[2-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]ethyl]phenoxy]butanoate;hydrochloride

Ethyl 4-[2-[2-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]ethyl]phenoxy]butanoate;hydrochloride (PubChem CID 155517476) has the molecular formula C₂₄H₂₈Cl₂N₄O₃ and a molecular weight of 491.42 g/mol. Its IUPAC name is ethyl 4-[2-[2-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]ethyl]phenoxy]butanoate;hydrochloride.

Molecular Properties

• Compound Name: Ethyl 4-[2-[2-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]ethyl]phenoxy]butanoate;hydrochloride
• PubChem CID: 155517476
• Molecular Formula: C₂₄H₂₈Cl₂N₄O₃
• Molecular Weight: 491.42 g/mol
• Exact Mass: 490.15
• IUPAC Name: ethyl 4-[2-[2-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]ethyl]phenoxy]butanoate;hydrochloride
• SMILES: CCOC(=O)CCCOc1ccccc1CCc1nc(N)nc(N)c1-c1cccc(Cl)c1.Cl
• InChI: InChI=1S/C24H27ClN4O3.ClH/c1-2-31-21(30)11-6-14-32-20-10-4-3-7-16(20)12-13-19-22(23(26)29-24(27)28-19)17-8-5-9-18(25)15-17;/h3-5,7-10,15H,2,6,11-14H2,1H3,(H4,26,27,28,29);1H
• InChIKey: WSKHMYHTHLVWKT-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 113.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.42
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethyl 4-[2-[2-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]ethyl]phenoxy]butanoate;hydrochloride?

The IUPAC name of Ethyl 4-[2-[2-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]ethyl]phenoxy]butanoate;hydrochloride (CID 155517476) is ethyl 4-[2-[2-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]ethyl]phenoxy]butanoate;hydrochloride.

What is the SMILES notation for Ethyl 4-[2-[2-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]ethyl]phenoxy]butanoate;hydrochloride?

The canonical SMILES for Ethyl 4-[2-[2-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]ethyl]phenoxy]butanoate;hydrochloride is CCOC(=O)CCCOc1ccccc1CCc1nc(N)nc(N)c1-c1cccc(Cl)c1.Cl.

What is the InChIKey of Ethyl 4-[2-[2-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]ethyl]phenoxy]butanoate;hydrochloride?

The InChIKey is WSKHMYHTHLVWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3.ClH/c1-2-31-21(30)11-6-14-32-20-10-4-3-7-16(20)12-13-19-22(23(26)29-24(27)28-19)17-8-5-9-18(25)15-17;/h3-5,7-10,15H,2,6,11-14H2,1H3,(H4,26,27,28,29);1H.

What are the key properties of Ethyl 4-[2-[2-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]ethyl]phenoxy]butanoate;hydrochloride?

Ethyl 4-[2-[2-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]ethyl]phenoxy]butanoate;hydrochloride has a molecular weight of 491.42 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 4-[2-[2-[2,6-diamino-5-(3-chlorophenyl)pyrimidin-4-yl]ethyl]phenoxy]butanoate;hydrochloride is sourced from PubChem (CID 155517476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155517476 — identifiers, structure, computed properties (public domain)

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