2-morpholin-4-ylethyl 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate

C26H28Cl2N4O4 — CID 11526614

IUPAC2-morpholin-4-ylethyl 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate
SMILESCOc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(=O)OCCN3CCOCC3)c2)n1
InChIInChI=1S/C26H28Cl2N4O4/c1-34-26-30-23(17-24(31-26)29-8-7-18-5-6-21(27)16-22(18)28)19-3-2-4-20(15-19)25(33)36-14-11-32-9-12-35-13-10-32/h2-6,15-17H,7-14H2,1H3,(H,29,30,31)
InChIKeyHJFDCMKUYBPOJP-UHFFFAOYSA-N
MW531.44 g/mol
LogP4.60
Rot. Bonds10

About 2-morpholin-4-ylethyl 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate

2-morpholin-4-ylethyl 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate (PubChem CID 11526614) has the molecular formula C26H28Cl2N4O4 and a molecular weight of 531.44 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate
PubChem CID11526614
Molecular FormulaC26H28Cl2N4O4
Molecular Weight531.44 g/mol
Exact Mass530.15
IUPAC Name2-morpholin-4-ylethyl 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate
SMILESCOc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(=O)OCCN3CCOCC3)c2)n1
InChIInChI=1S/C26H28Cl2N4O4/c1-34-26-30-23(17-24(31-26)29-8-7-18-5-6-21(27)16-22(18)28)19-3-2-4-20(15-19)25(33)36-14-11-32-9-12-35-13-10-32/h2-6,15-17H,7-14H2,1H3,(H,29,30,31)
InChIKeyHJFDCMKUYBPOJP-UHFFFAOYSA-N
XLogP4.60
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.44
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate?
The IUPAC name of 2-morpholin-4-ylethyl 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate (CID 11526614) is 2-morpholin-4-ylethyl 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate.
What is the SMILES notation for 2-morpholin-4-ylethyl 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate?
The canonical SMILES for 2-morpholin-4-ylethyl 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate is COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(=O)OCCN3CCOCC3)c2)n1.
What is the InChIKey of 2-morpholin-4-ylethyl 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate?
The InChIKey is HJFDCMKUYBPOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O4/c1-34-26-30-23(17-24(31-26)29-8-7-18-5-6-21(27)16-22(18)28)19-3-2-4-20(15-19)25(33)36-14-11-32-9-12-35-13-10-32/h2-6,15-17H,7-14H2,1H3,(H,29,30,31).
What are the key properties of 2-morpholin-4-ylethyl 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate?
2-morpholin-4-ylethyl 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate has a molecular weight of 531.44 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate is sourced from PubChem (CID 11526614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).