3-[6-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]pyrazin-2-yl]propanoic acid

C19H19N5O2 — CID 72709228

IUPAC3-[6-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]pyrazin-2-yl]propanoic acid
SMILESCc1cc(Nc2nccc(C)n2)cc(-c2cncc(CCC(=O)O)n2)c1
InChIInChI=1S/C19H19N5O2/c1-12-7-14(17-11-20-10-15(23-17)3-4-18(25)26)9-16(8-12)24-19-21-6-5-13(2)22-19/h5-11H,3-4H2,1-2H3,(H,25,26)(H,21,22,24)
InChIKeyCYEUXZNZAKJURM-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.31
Rot. Bonds6

About 3-[6-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]pyrazin-2-yl]propanoic acid

3-[6-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]pyrazin-2-yl]propanoic acid (PubChem CID 72709228) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-[6-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]pyrazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]pyrazin-2-yl]propanoic acid
PubChem CID72709228
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name3-[6-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]pyrazin-2-yl]propanoic acid
SMILESCc1cc(Nc2nccc(C)n2)cc(-c2cncc(CCC(=O)O)n2)c1
InChIInChI=1S/C19H19N5O2/c1-12-7-14(17-11-20-10-15(23-17)3-4-18(25)26)9-16(8-12)24-19-21-6-5-13(2)22-19/h5-11H,3-4H2,1-2H3,(H,25,26)(H,21,22,24)
InChIKeyCYEUXZNZAKJURM-UHFFFAOYSA-N
XLogP3.31
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]pyrazin-2-yl]propanoic acid?
The IUPAC name of 3-[6-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]pyrazin-2-yl]propanoic acid (CID 72709228) is 3-[6-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]pyrazin-2-yl]propanoic acid.
What is the SMILES notation for 3-[6-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]pyrazin-2-yl]propanoic acid?
The canonical SMILES for 3-[6-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]pyrazin-2-yl]propanoic acid is Cc1cc(Nc2nccc(C)n2)cc(-c2cncc(CCC(=O)O)n2)c1.
What is the InChIKey of 3-[6-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]pyrazin-2-yl]propanoic acid?
The InChIKey is CYEUXZNZAKJURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-12-7-14(17-11-20-10-15(23-17)3-4-18(25)26)9-16(8-12)24-19-21-6-5-13(2)22-19/h5-11H,3-4H2,1-2H3,(H,25,26)(H,21,22,24).
What are the key properties of 3-[6-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]pyrazin-2-yl]propanoic acid?
3-[6-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]pyrazin-2-yl]propanoic acid has a molecular weight of 349.39 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]pyrazin-2-yl]propanoic acid is sourced from PubChem (CID 72709228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).