2-[[2-(3-acetamido-4-methylanilino)-6-oxo-1H-1,3,5-triazin-4-yl]amino]naphthalene-1,6-dicarboxylic acid

C24H20N6O6 — CID 146311008

IUPAC2-[[2-(3-acetamido-4-methylanilino)-6-oxo-1H-1,3,5-triazin-4-yl]amino]naphthalene-1,6-dicarboxylic acid
SMILESCC(=O)Nc1cc(Nc2nc(Nc3ccc4cc(C(=O)O)ccc4c3C(=O)O)nc(=O)[nH]2)ccc1C
InChIInChI=1S/C24H20N6O6/c1-11-3-6-15(10-18(11)25-12(2)31)26-22-28-23(30-24(36)29-22)27-17-8-5-13-9-14(20(32)33)4-7-16(13)19(17)21(34)35/h3-10H,1-2H3,(H,25,31)(H,32,33)(H,34,35)(H3,26,27,28,29,30,36)
InChIKeyBLJGDGXIHWZJEW-UHFFFAOYSA-N
MW488.46 g/mol
LogP3.47
Rot. Bonds7

About 2-[[2-(3-acetamido-4-methylanilino)-6-oxo-1H-1,3,5-triazin-4-yl]amino]naphthalene-1,6-dicarboxylic acid

2-[[2-(3-acetamido-4-methylanilino)-6-oxo-1H-1,3,5-triazin-4-yl]amino]naphthalene-1,6-dicarboxylic acid (PubChem CID 146311008) has the molecular formula C24H20N6O6 and a molecular weight of 488.46 g/mol. Its IUPAC name is 2-[[2-(3-acetamido-4-methylanilino)-6-oxo-1H-1,3,5-triazin-4-yl]amino]naphthalene-1,6-dicarboxylic acid.

Molecular Properties

Compound Name2-[[2-(3-acetamido-4-methylanilino)-6-oxo-1H-1,3,5-triazin-4-yl]amino]naphthalene-1,6-dicarboxylic acid
PubChem CID146311008
Molecular FormulaC24H20N6O6
Molecular Weight488.46 g/mol
Exact Mass488.14
IUPAC Name2-[[2-(3-acetamido-4-methylanilino)-6-oxo-1H-1,3,5-triazin-4-yl]amino]naphthalene-1,6-dicarboxylic acid
SMILESCC(=O)Nc1cc(Nc2nc(Nc3ccc4cc(C(=O)O)ccc4c3C(=O)O)nc(=O)[nH]2)ccc1C
InChIInChI=1S/C24H20N6O6/c1-11-3-6-15(10-18(11)25-12(2)31)26-22-28-23(30-24(36)29-22)27-17-8-5-13-9-14(20(32)33)4-7-16(13)19(17)21(34)35/h3-10H,1-2H3,(H,25,31)(H,32,33)(H,34,35)(H3,26,27,28,29,30,36)
InChIKeyBLJGDGXIHWZJEW-UHFFFAOYSA-N
XLogP3.47
TPSA186.40 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.46
LogP ≤ 53.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-[[2-(3-acetamido-4-methylanilino)-6-oxo-1H-1,3,5-triazin-4-yl]amino]naphthalene-1,6-dicarboxylic acid with MolForge

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Related Compounds

3-[[4-(3-carboxyanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzoic acid
CID 136716664
3-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methylbenzoic acid
CID 108807870
3-[(4,6-dioxo-1H-1,3,5-triazin-2-yl)amino]benzoic acid
CID 146541131
4-(3,4-dimethylanilino)-3-methylbenzoic acid
CID 63538637
3,4-diacetamidobenzoic acid
CID 2735923
3-[(2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carbonyl)amino]-4-methylbenzoic acid
CID 137147737
3-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methylbenzoic acid
CID 110430640
7-[[4-[[4-[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 136656444
2-hydroxynaphthalene-1,6-dicarboxylic acid;dihydrochloride
CID 68837450
4-acetamido-3-cyclopropylbenzoic acid
CID 167726350
4-(3-bromo-4-methylanilino)-3-methylbenzoic acid
CID 63537209
N-(5-acetamido-2-methylphenyl)-4-fluorobenzamide
CID 60764705

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-acetamido-4-methylanilino)-6-oxo-1H-1,3,5-triazin-4-yl]amino]naphthalene-1,6-dicarboxylic acid?
The IUPAC name of 2-[[2-(3-acetamido-4-methylanilino)-6-oxo-1H-1,3,5-triazin-4-yl]amino]naphthalene-1,6-dicarboxylic acid (CID 146311008) is 2-[[2-(3-acetamido-4-methylanilino)-6-oxo-1H-1,3,5-triazin-4-yl]amino]naphthalene-1,6-dicarboxylic acid.
What is the SMILES notation for 2-[[2-(3-acetamido-4-methylanilino)-6-oxo-1H-1,3,5-triazin-4-yl]amino]naphthalene-1,6-dicarboxylic acid?
The canonical SMILES for 2-[[2-(3-acetamido-4-methylanilino)-6-oxo-1H-1,3,5-triazin-4-yl]amino]naphthalene-1,6-dicarboxylic acid is CC(=O)Nc1cc(Nc2nc(Nc3ccc4cc(C(=O)O)ccc4c3C(=O)O)nc(=O)[nH]2)ccc1C.
What is the InChIKey of 2-[[2-(3-acetamido-4-methylanilino)-6-oxo-1H-1,3,5-triazin-4-yl]amino]naphthalene-1,6-dicarboxylic acid?
The InChIKey is BLJGDGXIHWZJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O6/c1-11-3-6-15(10-18(11)25-12(2)31)26-22-28-23(30-24(36)29-22)27-17-8-5-13-9-14(20(32)33)4-7-16(13)19(17)21(34)35/h3-10H,1-2H3,(H,25,31)(H,32,33)(H,34,35)(H3,26,27,28,29,30,36).
What are the key properties of 2-[[2-(3-acetamido-4-methylanilino)-6-oxo-1H-1,3,5-triazin-4-yl]amino]naphthalene-1,6-dicarboxylic acid?
2-[[2-(3-acetamido-4-methylanilino)-6-oxo-1H-1,3,5-triazin-4-yl]amino]naphthalene-1,6-dicarboxylic acid has a molecular weight of 488.46 g/mol, XLogP of 3.47, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-acetamido-4-methylanilino)-6-oxo-1H-1,3,5-triazin-4-yl]amino]naphthalene-1,6-dicarboxylic acid is sourced from PubChem (CID 146311008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).