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

C20H19ClN4O2 — CID 74221361

IUPAC2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]propanoic acid
SMILESCCc1nc(Nc2ccc(C(C)C(=O)O)cc2)nc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C20H19ClN4O2/c1-3-17-23-18(14-5-4-6-15(21)11-14)25-20(24-17)22-16-9-7-13(8-10-16)12(2)19(26)27/h4-12H,3H2,1-2H3,(H,26,27)(H,22,23,24,25)
InChIKeyOFISQNBGNCPVKB-UHFFFAOYSA-N
MW382.85 g/mol
LogP4.69
Rot. Bonds6

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

2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]propanoic acid (PubChem CID 74221361) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is 2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]propanoic acid
PubChem CID74221361
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC Name2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]propanoic acid
SMILESCCc1nc(Nc2ccc(C(C)C(=O)O)cc2)nc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C20H19ClN4O2/c1-3-17-23-18(14-5-4-6-15(21)11-14)25-20(24-17)22-16-9-7-13(8-10-16)12(2)19(26)27/h4-12H,3H2,1-2H3,(H,26,27)(H,22,23,24,25)
InChIKeyOFISQNBGNCPVKB-UHFFFAOYSA-N
XLogP4.69
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]propanoic 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
4-[[4-(4-Chlorophenyl)-6-cyclopropyl-1,3,5-triazin-2-yl]amino]benzoic acid
CID 74221167
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]propanoic acid (CID 74221361) is 2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]propanoic acid is CCc1nc(Nc2ccc(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]propanoic acid?
The InChIKey is OFISQNBGNCPVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c1-3-17-23-18(14-5-4-6-15(21)11-14)25-20(24-17)22-16-9-7-13(8-10-16)12(2)19(26)27/h4-12H,3H2,1-2H3,(H,26,27)(H,22,23,24,25).
What are the key properties of 2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]propanoic acid?
2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]propanoic acid has a molecular weight of 382.85 g/mol, XLogP of 4.69, 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]propanoic acid is sourced from PubChem (CID 74221361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).