ethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate

C22H23ClN4O2 — CID 118559393

IUPACethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate
SMILESCCOC(=O)c1ccc(CCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1
InChIInChI=1S/C22H23ClN4O2/c1-3-29-21(28)16-9-7-15(8-10-16)11-12-25-20-13-19(26-22(24)27-20)17-5-4-6-18(23)14(17)2/h4-10,13H,3,11-12H2,1-2H3,(H3,24,25,26,27)
InChIKeyUNFMIKKROFBAKH-UHFFFAOYSA-N
MW410.91 g/mol
LogP4.52
Rot. Bonds7

About ethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate

ethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate (PubChem CID 118559393) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is ethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate
PubChem CID118559393
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Nameethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate
SMILESCCOC(=O)c1ccc(CCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1
InChIInChI=1S/C22H23ClN4O2/c1-3-29-21(28)16-9-7-15(8-10-16)11-12-25-20-13-19(26-22(24)27-20)17-5-4-6-18(23)14(17)2/h4-10,13H,3,11-12H2,1-2H3,(H3,24,25,26,27)
InChIKeyUNFMIKKROFBAKH-UHFFFAOYSA-N
XLogP4.52
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate?
The IUPAC name of ethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate (CID 118559393) is ethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate.
What is the SMILES notation for ethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate?
The canonical SMILES for ethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate is CCOC(=O)c1ccc(CCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.
What is the InChIKey of ethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate?
The InChIKey is UNFMIKKROFBAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c1-3-29-21(28)16-9-7-15(8-10-16)11-12-25-20-13-19(26-22(24)27-20)17-5-4-6-18(23)14(17)2/h4-10,13H,3,11-12H2,1-2H3,(H3,24,25,26,27).
What are the key properties of ethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate?
ethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate has a molecular weight of 410.91 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate is sourced from PubChem (CID 118559393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).