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

C23H25ClN4O2 — CID 118559494

IUPACpropyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate
SMILESCCCOC(=O)c1ccc(CCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1
InChIInChI=1S/C23H25ClN4O2/c1-3-13-30-22(29)17-9-7-16(8-10-17)11-12-26-21-14-20(27-23(25)28-21)18-5-4-6-19(24)15(18)2/h4-10,14H,3,11-13H2,1-2H3,(H3,25,26,27,28)
InChIKeyFSYGXNVHRVZTFJ-UHFFFAOYSA-N
MW424.93 g/mol
LogP4.91
Rot. Bonds8

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

propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate (PubChem CID 118559494) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate.

Molecular Properties

Compound Namepropyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate
PubChem CID118559494
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Namepropyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate
SMILESCCCOC(=O)c1ccc(CCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1
InChIInChI=1S/C23H25ClN4O2/c1-3-13-30-22(29)17-9-7-16(8-10-17)11-12-26-21-14-20(27-23(25)28-21)18-5-4-6-19(24)15(18)2/h4-10,14H,3,11-13H2,1-2H3,(H3,25,26,27,28)
InChIKeyFSYGXNVHRVZTFJ-UHFFFAOYSA-N
XLogP4.91
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate?
The IUPAC name of propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate (CID 118559494) is propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate.
What is the SMILES notation for propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate?
The canonical SMILES for propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate is CCCOC(=O)c1ccc(CCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.
What is the InChIKey of propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate?
The InChIKey is FSYGXNVHRVZTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c1-3-13-30-22(29)17-9-7-16(8-10-17)11-12-26-21-14-20(27-23(25)28-21)18-5-4-6-19(24)15(18)2/h4-10,14H,3,11-13H2,1-2H3,(H3,25,26,27,28).
What are the key properties of propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate?
propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate has a molecular weight of 424.93 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzoate is sourced from PubChem (CID 118559494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).