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

C18H15ClN4O2 — CID 74221169

IUPAC4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCCc1nc(Nc2ccc(C(=O)O)cc2)nc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C18H15ClN4O2/c1-2-15-21-16(12-4-3-5-13(19)10-12)23-18(22-15)20-14-8-6-11(7-9-14)17(24)25/h3-10H,2H2,1H3,(H,24,25)(H,20,21,22,23)
InChIKeyRCYLJCYBPIGHQV-UHFFFAOYSA-N
MW354.80 g/mol
LogP4.20
Rot. Bonds5

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

4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzoic acid (PubChem CID 74221169) has the molecular formula C18H15ClN4O2 and a molecular weight of 354.80 g/mol. Its IUPAC name is 4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzoic acid
PubChem CID74221169
Molecular FormulaC18H15ClN4O2
Molecular Weight354.80 g/mol
Exact Mass354.09
IUPAC Name4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzoic acid
SMILESCCc1nc(Nc2ccc(C(=O)O)cc2)nc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C18H15ClN4O2/c1-2-15-21-16(12-4-3-5-13(19)10-12)23-18(22-15)20-14-8-6-11(7-9-14)17(24)25/h3-10H,2H2,1H3,(H,24,25)(H,20,21,22,23)
InChIKeyRCYLJCYBPIGHQV-UHFFFAOYSA-N
XLogP4.20
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-({4-[(2-Chlorophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid
CID 56587959
4-({4-[(2-Chlorophenyl)amino]-5-Fluoropyrimidin-2-Yl}amino)benzoic Acid
CID 56587966
4-[(2-Amino-6-methyl-4-pyrimidinyl)amino]benzoic acid
CID 618348
(4-{[4-(3-Chlorophenyl)-6-Cyclopropyl-1,3,5-Triazin-2-Yl]amino}phenyl)acetic Acid
CID 74221165
Bisanilinopyrimidine, 6c
CID 70702135
4-((4-((2-Chlorophenyl)(methyl)amino)pyrimidin-2-yl)amino)benzoic acid
CID 70702145
Bisanilinopyrimidine, 6s
CID 70702146
4-((5-Allyl-6-methyl-2-phenylpyrimidin-4-yl)amino)benzoic acid
CID 826384
4-(6-Methyl-2-phenyl-5-propylpyrimidin-4-ylamino)benzoic acid
CID 54579989
4-(5-Isopropyl-6-methyl-2-phenylpyrimidin-4-ylamino)benzoic acid
CID 54580991
4-(5-Ethyl-6-methyl-2-phenylpyrimidin-4-ylamino)benzoic acid
CID 54585882
4-(5-Cyano-6-methyl-2-phenylpyrimidin-4-ylamino)benzoic acid
CID 54586846

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzoic acid (CID 74221169) is 4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzoic acid is CCc1nc(Nc2ccc(C(=O)O)cc2)nc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzoic acid?
The InChIKey is RCYLJCYBPIGHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2/c1-2-15-21-16(12-4-3-5-13(19)10-12)23-18(22-15)20-14-8-6-11(7-9-14)17(24)25/h3-10H,2H2,1H3,(H,24,25)(H,20,21,22,23).
What are the key properties of 4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzoic acid?
4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzoic acid has a molecular weight of 354.80 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]benzoic acid is sourced from PubChem (CID 74221169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).