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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Related Compounds

ethyl 3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-3-pyridinyl]propanoate
CID 118092867
ethyl 3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]propanoate
CID 118092663
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
3-[6-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]pyrazin-2-yl]propanoic acid
CID 72709228
methyl 2-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoyl]amino]acetate
CID 90041912
methyl 3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate
CID 90041495
4-methyl-N-(3-methylphenyl)pyrimidin-2-amine
CID 12817737
3-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]propanoic acid
CID 118092858
N-(3-bromo-5-methylphenyl)-4-methylpyrimidin-2-amine
CID 67249356
ethyl 3-[3-[4-(2-methylhydrazinyl)-3-propan-2-ylphenyl]phenyl]propanoate
CID 142314652
ethyl 5-(3-phenylphenyl)pentanoate
CID 146915917
ethyl 3-(3-propan-2-ylphenyl)propanoate
CID 59134593

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).