1-ethoxycarbonyloxyethyl 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoate;hydrochloride

C28H32Cl3N3O6 — CID 69070383

About 1-ethoxycarbonyloxyethyl 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoate;hydrochloride

1-ethoxycarbonyloxyethyl 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoate;hydrochloride (PubChem CID 69070383) has the molecular formula C28H32Cl3N3O6 and a molecular weight of 612.94 g/mol. Its IUPAC name is 1-ethoxycarbonyloxyethyl 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoate;hydrochloride.

Molecular Properties

• Compound Name: 1-ethoxycarbonyloxyethyl 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoate;hydrochloride
• PubChem CID: 69070383
• Molecular Formula: C28H32Cl3N3O6
• Molecular Weight: 612.94 g/mol
• Exact Mass: 611.14
• IUPAC Name: 1-ethoxycarbonyloxyethyl 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoate;hydrochloride
• SMILES: CCOC(=O)OC(C)OC(=O)C(C)(C)c1cccc(-c2cc(NCCc3ccc(Cl)cc3Cl)nc(OC)n2)c1.Cl
• InChI: InChI=1S/C28H31Cl2N3O6.ClH/c1-6-37-27(35)39-17(2)38-25(34)28(3,4)20-9-7-8-19(14-20)23-16-24(33-26(32-23)36-5)31-13-12-18-10-11-21(29)15-22(18)30;/h7-11,14-17H,6,12-13H2,1-5H3,(H,31,32,33);1H
• InChIKey: FMIIBDBHCSCYTK-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 108.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.94
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethoxycarbonyloxyethyl 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoate;hydrochloride?

The IUPAC name of 1-ethoxycarbonyloxyethyl 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoate;hydrochloride (CID 69070383) is 1-ethoxycarbonyloxyethyl 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoate;hydrochloride.

What is the SMILES notation for 1-ethoxycarbonyloxyethyl 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoate;hydrochloride?

The canonical SMILES for 1-ethoxycarbonyloxyethyl 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoate;hydrochloride is CCOC(=O)OC(C)OC(=O)C(C)(C)c1cccc(-c2cc(NCCc3ccc(Cl)cc3Cl)nc(OC)n2)c1.Cl.

What is the InChIKey of 1-ethoxycarbonyloxyethyl 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoate;hydrochloride?

The InChIKey is FMIIBDBHCSCYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O6.ClH/c1-6-37-27(35)39-17(2)38-25(34)28(3,4)20-9-7-8-19(14-20)23-16-24(33-26(32-23)36-5)31-13-12-18-10-11-21(29)15-22(18)30;/h7-11,14-17H,6,12-13H2,1-5H3,(H,31,32,33);1H.

What are the key properties of 1-ethoxycarbonyloxyethyl 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoate;hydrochloride?

1-ethoxycarbonyloxyethyl 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoate;hydrochloride has a molecular weight of 612.94 g/mol, XLogP of 6.88, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethoxycarbonyloxyethyl 2-[3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]phenyl]-2-methylpropanoate;hydrochloride is sourced from PubChem (CID 69070383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).