ethyl 3-[3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoate

C23H25N3O2 — CID 118307612

IUPACethyl 3-[3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(-c2cc(C)cc(Nc3nccc(C)n3)c2)c1
InChIInChI=1S/C23H25N3O2/c1-4-28-22(27)9-8-18-6-5-7-19(14-18)20-12-16(2)13-21(15-20)26-23-24-11-10-17(3)25-23/h5-7,10-15H,4,8-9H2,1-3H3,(H,24,25,26)
InChIKeyZIIFIXWDWBHVHR-UHFFFAOYSA-N
MW375.47 g/mol
LogP5.00
Rot. Bonds7

About ethyl 3-[3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoate

ethyl 3-[3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoate (PubChem CID 118307612) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is ethyl 3-[3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoate
PubChem CID118307612
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Nameethyl 3-[3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(-c2cc(C)cc(Nc3nccc(C)n3)c2)c1
InChIInChI=1S/C23H25N3O2/c1-4-28-22(27)9-8-18-6-5-7-19(14-18)20-12-16(2)13-21(15-20)26-23-24-11-10-17(3)25-23/h5-7,10-15H,4,8-9H2,1-3H3,(H,24,25,26)
InChIKeyZIIFIXWDWBHVHR-UHFFFAOYSA-N
XLogP5.00
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoate (CID 118307612) is ethyl 3-[3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoate is CCOC(=O)CCc1cccc(-c2cc(C)cc(Nc3nccc(C)n3)c2)c1.
What is the InChIKey of ethyl 3-[3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoate?
The InChIKey is ZIIFIXWDWBHVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-4-28-22(27)9-8-18-6-5-7-19(14-18)20-12-16(2)13-21(15-20)26-23-24-11-10-17(3)25-23/h5-7,10-15H,4,8-9H2,1-3H3,(H,24,25,26).
What are the key properties of ethyl 3-[3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoate?
ethyl 3-[3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoate has a molecular weight of 375.47 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoate is sourced from PubChem (CID 118307612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).