2-[[6-(4-carbamoylphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid

C21H19N3O3 — CID 57479024

IUPAC2-[[6-(4-carbamoylphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
SMILESCc1ccc(Nc2cnc(-c3ccc(C(N)=O)cc3)c(C)c2)c(C(=O)O)c1
InChIInChI=1S/C21H19N3O3/c1-12-3-8-18(17(9-12)21(26)27)24-16-10-13(2)19(23-11-16)14-4-6-15(7-5-14)20(22)25/h3-11,24H,1-2H3,(H2,22,25)(H,26,27)
InChIKeyZRYOFUMCWYNJMA-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.91
Rot. Bonds5

About 2-[[6-(4-carbamoylphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid

2-[[6-(4-carbamoylphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid (PubChem CID 57479024) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[[6-(4-carbamoylphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[6-(4-carbamoylphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
PubChem CID57479024
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name2-[[6-(4-carbamoylphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
SMILESCc1ccc(Nc2cnc(-c3ccc(C(N)=O)cc3)c(C)c2)c(C(=O)O)c1
InChIInChI=1S/C21H19N3O3/c1-12-3-8-18(17(9-12)21(26)27)24-16-10-13(2)19(23-11-16)14-4-6-15(7-5-14)20(22)25/h3-11,24H,1-2H3,(H2,22,25)(H,26,27)
InChIKeyZRYOFUMCWYNJMA-UHFFFAOYSA-N
XLogP3.91
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-fluoro-6-phenyl-3-pyridinyl)amino]-5-methylbenzoic acid
CID 25186450
2-[3-(2-carboxy-4-methylanilino)anilino]-5-methylbenzoic acid
CID 10785748
tert-butyl 5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoate;5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoic acid
CID 67395507
5-methyl-2-(3-methylanilino)benzoic acid
CID 19749262
2-[(5-chloro-2-phenyl-3-pyridinyl)amino]-5-methylbenzoic acid
CID 46847428
2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoic acid
CID 46847512
2-(4-fluoroanilino)-5-methylbenzoic acid
CID 55222818
2-[(6-bromo-5-methyl-3-pyridinyl)amino]-5-chlorobenzoic acid
CID 86657260
[2-[[6-(2-fluorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 2-[[6-(3-chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate
CID 87441041
ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid
CID 159575166
2-(3-acetamidoanilino)-5-methylbenzoic acid
CID 62515495
4-[4-(2,4-dimethylanilino)phthalazin-1-yl]benzamide
CID 1419523

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-carbamoylphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid?
The IUPAC name of 2-[[6-(4-carbamoylphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid (CID 57479024) is 2-[[6-(4-carbamoylphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[6-(4-carbamoylphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[[6-(4-carbamoylphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid is Cc1ccc(Nc2cnc(-c3ccc(C(N)=O)cc3)c(C)c2)c(C(=O)O)c1.
What is the InChIKey of 2-[[6-(4-carbamoylphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid?
The InChIKey is ZRYOFUMCWYNJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-12-3-8-18(17(9-12)21(26)27)24-16-10-13(2)19(23-11-16)14-4-6-15(7-5-14)20(22)25/h3-11,24H,1-2H3,(H2,22,25)(H,26,27).
What are the key properties of 2-[[6-(4-carbamoylphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid?
2-[[6-(4-carbamoylphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid has a molecular weight of 361.40 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-carbamoylphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 57479024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).