3-[3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoic acid

C21H21N3O2 — CID 118307637

IUPAC3-[3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoic acid
SMILESCc1cc(Nc2nccc(C)n2)cc(-c2cccc(CCC(=O)O)c2)c1
InChIInChI=1S/C21H21N3O2/c1-14-10-18(17-5-3-4-16(12-17)6-7-20(25)26)13-19(11-14)24-21-22-9-8-15(2)23-21/h3-5,8-13H,6-7H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyVLDPYGFLIHZQNH-UHFFFAOYSA-N
MW347.42 g/mol
LogP4.52
Rot. Bonds6

About 3-[3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoic acid

3-[3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoic acid (PubChem CID 118307637) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-[3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoic acid
PubChem CID118307637
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name3-[3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoic acid
SMILESCc1cc(Nc2nccc(C)n2)cc(-c2cccc(CCC(=O)O)c2)c1
InChIInChI=1S/C21H21N3O2/c1-14-10-18(17-5-3-4-16(12-17)6-7-20(25)26)13-19(11-14)24-21-22-9-8-15(2)23-21/h3-5,8-13H,6-7H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyVLDPYGFLIHZQNH-UHFFFAOYSA-N
XLogP4.52
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoic acid (CID 118307637) is 3-[3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoic acid is Cc1cc(Nc2nccc(C)n2)cc(-c2cccc(CCC(=O)O)c2)c1.
What is the InChIKey of 3-[3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoic acid?
The InChIKey is VLDPYGFLIHZQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-14-10-18(17-5-3-4-16(12-17)6-7-20(25)26)13-19(11-14)24-21-22-9-8-15(2)23-21/h3-5,8-13H,6-7H2,1-2H3,(H,25,26)(H,22,23,24).
What are the key properties of 3-[3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoic acid?
3-[3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoic acid has a molecular weight of 347.42 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 118307637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).