2-(4-methylpiperazin-1-yl)ethyl 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate

C27H31Cl2N5O3 — CID 11570210

IUPAC2-(4-methylpiperazin-1-yl)ethyl 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate
SMILESCOc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(=O)OCCN3CCN(C)CC3)c2)n1
InChIInChI=1S/C27H31Cl2N5O3/c1-33-10-12-34(13-11-33)14-15-37-26(35)21-5-3-4-20(16-21)24-18-25(32-27(31-24)36-2)30-9-8-19-6-7-22(28)17-23(19)29/h3-7,16-18H,8-15H2,1-2H3,(H,30,31,32)
InChIKeyGMGBZDNIBPOYDF-UHFFFAOYSA-N
MW544.48 g/mol
LogP4.52
Rot. Bonds10

About 2-(4-methylpiperazin-1-yl)ethyl 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate

2-(4-methylpiperazin-1-yl)ethyl 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate (PubChem CID 11570210) has the molecular formula C27H31Cl2N5O3 and a molecular weight of 544.48 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)ethyl 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)ethyl 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate
PubChem CID11570210
Molecular FormulaC27H31Cl2N5O3
Molecular Weight544.48 g/mol
Exact Mass543.18
IUPAC Name2-(4-methylpiperazin-1-yl)ethyl 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate
SMILESCOc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(=O)OCCN3CCN(C)CC3)c2)n1
InChIInChI=1S/C27H31Cl2N5O3/c1-33-10-12-34(13-11-33)14-15-37-26(35)21-5-3-4-20(16-21)24-18-25(32-27(31-24)36-2)30-9-8-19-6-7-22(28)17-23(19)29/h3-7,16-18H,8-15H2,1-2H3,(H,30,31,32)
InChIKeyGMGBZDNIBPOYDF-UHFFFAOYSA-N
XLogP4.52
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.48
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate?
The IUPAC name of 2-(4-methylpiperazin-1-yl)ethyl 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate (CID 11570210) is 2-(4-methylpiperazin-1-yl)ethyl 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)ethyl 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)ethyl 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate is COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(=O)OCCN3CCN(C)CC3)c2)n1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)ethyl 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate?
The InChIKey is GMGBZDNIBPOYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N5O3/c1-33-10-12-34(13-11-33)14-15-37-26(35)21-5-3-4-20(16-21)24-18-25(32-27(31-24)36-2)30-9-8-19-6-7-22(28)17-23(19)29/h3-7,16-18H,8-15H2,1-2H3,(H,30,31,32).
What are the key properties of 2-(4-methylpiperazin-1-yl)ethyl 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate?
2-(4-methylpiperazin-1-yl)ethyl 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate has a molecular weight of 544.48 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)ethyl 3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoate is sourced from PubChem (CID 11570210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).