2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]-2-methylpropanoic acid

C21H21ClN4O2 — CID 74221363

IUPAC2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]-2-methylpropanoic acid
SMILESCCc1nc(Nc2ccc(C(C)(C)C(=O)O)cc2)nc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C21H21ClN4O2/c1-4-17-24-18(13-6-5-7-15(22)12-13)26-20(25-17)23-16-10-8-14(9-11-16)21(2,3)19(27)28/h5-12H,4H2,1-3H3,(H,27,28)(H,23,24,25,26)
InChIKeyFTDOHRLSQMMQMF-UHFFFAOYSA-N
MW396.88 g/mol
LogP4.86
Rot. Bonds6

About 2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]-2-methylpropanoic acid

2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]-2-methylpropanoic acid (PubChem CID 74221363) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]-2-methylpropanoic acid
PubChem CID74221363
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]-2-methylpropanoic acid
SMILESCCc1nc(Nc2ccc(C(C)(C)C(=O)O)cc2)nc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C21H21ClN4O2/c1-4-17-24-18(13-6-5-7-15(22)12-13)26-20(25-17)23-16-10-8-14(9-11-16)21(2,3)19(27)28/h5-12H,4H2,1-3H3,(H,27,28)(H,23,24,25,26)
InChIKeyFTDOHRLSQMMQMF-UHFFFAOYSA-N
XLogP4.86
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]-2-methylpropanoic acid with MolForge

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Related Compounds

2-(4-{[4-(3-Chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol
CID 74221301
(4-{[4-(3-Chlorophenyl)-6-Cyclopropyl-1,3,5-Triazin-2-Yl]amino}phenyl)acetic Acid
CID 74221165
2-(4-{[4-(3-Chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)acetamide
CID 74221360
3-(4-((4-(3-Chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl)amino)phenyl)propan-1-ol
CID 74221498
2-[4-[[4-(5-Chlorothiophen-2-yl)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
CID 74221042
2-[4-[[4-(5-Chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
CID 74221099
2-[4-[[4-(5-Chlorothiophen-2-yl)-6-propyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
CID 74221104
2-[4-[[4-(4-Chlorophenyl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
CID 74221166
2-[4-[[4-(3-Chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
CID 74221168
4-[[4-(3-Chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzoic acid
CID 74221169
4-[[4-(3-Chlorophenyl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino]benzoic acid
CID 74221229
2-[4-[[4-Cyclopropyl-6-(3-fluorophenyl)-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
CID 74221233

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]-2-methylpropanoic acid (CID 74221363) is 2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]-2-methylpropanoic acid is CCc1nc(Nc2ccc(C(C)(C)C(=O)O)cc2)nc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]-2-methylpropanoic acid?
The InChIKey is FTDOHRLSQMMQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-4-17-24-18(13-6-5-7-15(22)12-13)26-20(25-17)23-16-10-8-14(9-11-16)21(2,3)19(27)28/h5-12H,4H2,1-3H3,(H,27,28)(H,23,24,25,26).
What are the key properties of 2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]-2-methylpropanoic acid?
2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]-2-methylpropanoic acid has a molecular weight of 396.88 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 74221363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).