3-[[4-(4-ethylphenyl)-6-methylpyrimidin-2-yl]amino]propanoic acid

C16H19N3O2 — CID 82192903

IUPAC3-[[4-(4-ethylphenyl)-6-methylpyrimidin-2-yl]amino]propanoic acid
SMILESCCc1ccc(-c2cc(C)nc(NCCC(=O)O)n2)cc1
InChIInChI=1S/C16H19N3O2/c1-3-12-4-6-13(7-5-12)14-10-11(2)18-16(19-14)17-9-8-15(20)21/h4-7,10H,3,8-9H2,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyQSFAHFBQEZNNGI-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.90
Rot. Bonds6

About 3-[[4-(4-ethylphenyl)-6-methylpyrimidin-2-yl]amino]propanoic acid

3-[[4-(4-ethylphenyl)-6-methylpyrimidin-2-yl]amino]propanoic acid (PubChem CID 82192903) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-[[4-(4-ethylphenyl)-6-methylpyrimidin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(4-ethylphenyl)-6-methylpyrimidin-2-yl]amino]propanoic acid
PubChem CID82192903
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-[[4-(4-ethylphenyl)-6-methylpyrimidin-2-yl]amino]propanoic acid
SMILESCCc1ccc(-c2cc(C)nc(NCCC(=O)O)n2)cc1
InChIInChI=1S/C16H19N3O2/c1-3-12-4-6-13(7-5-12)14-10-11(2)18-16(19-14)17-9-8-15(20)21/h4-7,10H,3,8-9H2,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyQSFAHFBQEZNNGI-UHFFFAOYSA-N
XLogP2.90
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]amino]propanoic acid
CID 82192909
N-benzyl-4-methyl-6-phenylpyrimidin-2-amine
CID 13126867
4-[[4-(2,5-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]butanoic acid
CID 82192981
4-ethyl-N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 70703936
N'-[4-(4-ethoxyphenyl)-6-methylpyrimidin-2-yl]ethane-1,2-diamine
CID 82191492
4-(4-cyclobutylphenyl)-6-methyl-N-propylpyrimidin-2-amine
CID 116506929
N'-[4-(4-ethoxyphenyl)-6-methylpyrimidin-2-yl]propane-1,3-diamine
CID 82191629
1-[4-(4-ethylphenyl)-6-methylpyrimidin-2-yl]ethanamine
CID 116892467
3-[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]propanoic acid
CID 98020477
2-[4-(4-ethylphenyl)-6-methylpyrimidin-2-yl]-2-methylpropanenitrile
CID 116895284
N-ethyl-4-(4-ethylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 44821862
ethyl 3-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]propanoate
CID 82316835

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-ethylphenyl)-6-methylpyrimidin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-(4-ethylphenyl)-6-methylpyrimidin-2-yl]amino]propanoic acid (CID 82192903) is 3-[[4-(4-ethylphenyl)-6-methylpyrimidin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(4-ethylphenyl)-6-methylpyrimidin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(4-ethylphenyl)-6-methylpyrimidin-2-yl]amino]propanoic acid is CCc1ccc(-c2cc(C)nc(NCCC(=O)O)n2)cc1.
What is the InChIKey of 3-[[4-(4-ethylphenyl)-6-methylpyrimidin-2-yl]amino]propanoic acid?
The InChIKey is QSFAHFBQEZNNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-3-12-4-6-13(7-5-12)14-10-11(2)18-16(19-14)17-9-8-15(20)21/h4-7,10H,3,8-9H2,1-2H3,(H,20,21)(H,17,18,19).
What are the key properties of 3-[[4-(4-ethylphenyl)-6-methylpyrimidin-2-yl]amino]propanoic acid?
3-[[4-(4-ethylphenyl)-6-methylpyrimidin-2-yl]amino]propanoic acid has a molecular weight of 285.35 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-ethylphenyl)-6-methylpyrimidin-2-yl]amino]propanoic acid is sourced from PubChem (CID 82192903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).