4-[[4-(2,5-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]butanoic acid

C17H21N3O2 — CID 82192981

IUPAC4-[[4-(2,5-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]butanoic acid
SMILESCc1ccc(C)c(-c2cc(C)nc(NCCCC(=O)O)n2)c1
InChIInChI=1S/C17H21N3O2/c1-11-6-7-12(2)14(9-11)15-10-13(3)19-17(20-15)18-8-4-5-16(21)22/h6-7,9-10H,4-5,8H2,1-3H3,(H,21,22)(H,18,19,20)
InChIKeyJUSQIYVKZKLIGP-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.35
Rot. Bonds6

About 4-[[4-(2,5-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]butanoic acid

4-[[4-(2,5-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]butanoic acid (PubChem CID 82192981) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[[4-(2,5-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(2,5-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]butanoic acid
PubChem CID82192981
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name4-[[4-(2,5-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]butanoic acid
SMILESCc1ccc(C)c(-c2cc(C)nc(NCCCC(=O)O)n2)c1
InChIInChI=1S/C17H21N3O2/c1-11-6-7-12(2)14(9-11)15-10-13(3)19-17(20-15)18-8-4-5-16(21)22/h6-7,9-10H,4-5,8H2,1-3H3,(H,21,22)(H,18,19,20)
InChIKeyJUSQIYVKZKLIGP-UHFFFAOYSA-N
XLogP3.35
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(4-chlorophenyl)-6-methylpyrimidin-2-yl]amino]propanoic acid
CID 82192909
3-[[4-(4-ethylphenyl)-6-methylpyrimidin-2-yl]amino]propanoic acid
CID 82192903
4-[(4-methyl-6-propoxypyrimidin-2-yl)amino]butanoic acid
CID 112634344
7-[(4-methoxy-6-methylpyrimidin-2-yl)amino]heptanoic acid
CID 112634346
5-[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]pentanoic acid
CID 112634492
4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 82192999
2-bromo-4-(2,5-dimethylphenyl)-6-methylpyrimidine
CID 116897213
4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]butanoic acid
CID 108796515
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-octylbutanamide
CID 108787788
4-[(2-methylquinolin-4-yl)amino]butanoic acid
CID 43419953
3-[3-(2,5-dimethylphenyl)-1H-1,2,4-triazol-5-yl]propanoic acid
CID 82478918
(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-2-phenylacetic acid
CID 108808824

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,5-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]butanoic acid?
The IUPAC name of 4-[[4-(2,5-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]butanoic acid (CID 82192981) is 4-[[4-(2,5-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(2,5-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(2,5-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]butanoic acid is Cc1ccc(C)c(-c2cc(C)nc(NCCCC(=O)O)n2)c1.
What is the InChIKey of 4-[[4-(2,5-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]butanoic acid?
The InChIKey is JUSQIYVKZKLIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-11-6-7-12(2)14(9-11)15-10-13(3)19-17(20-15)18-8-4-5-16(21)22/h6-7,9-10H,4-5,8H2,1-3H3,(H,21,22)(H,18,19,20).
What are the key properties of 4-[[4-(2,5-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]butanoic acid?
4-[[4-(2,5-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]butanoic acid has a molecular weight of 299.37 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,5-dimethylphenyl)-6-methylpyrimidin-2-yl]amino]butanoic acid is sourced from PubChem (CID 82192981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).