methyl 5-[[4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]-2-hydroxybenzoate

C24H19ClN6O4 — CID 142680082

IUPACmethyl 5-[[4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(NC(=O)c2ccc(Nc3nc(Cl)nc(Nc4ccccc4)n3)cc2)ccc1O
InChIInChI=1S/C24H19ClN6O4/c1-35-21(34)18-13-17(11-12-19(18)32)26-20(33)14-7-9-16(10-8-14)28-24-30-22(25)29-23(31-24)27-15-5-3-2-4-6-15/h2-13,32H,1H3,(H,26,33)(H2,27,28,29,30,31)
InChIKeyYKALRTDSEARCTM-UHFFFAOYSA-N
MW490.91 g/mol
LogP4.76
Rot. Bonds7

About methyl 5-[[4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]-2-hydroxybenzoate

methyl 5-[[4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]-2-hydroxybenzoate (PubChem CID 142680082) has the molecular formula C24H19ClN6O4 and a molecular weight of 490.91 g/mol. Its IUPAC name is methyl 5-[[4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]-2-hydroxybenzoate
PubChem CID142680082
Molecular FormulaC24H19ClN6O4
Molecular Weight490.91 g/mol
Exact Mass490.12
IUPAC Namemethyl 5-[[4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(NC(=O)c2ccc(Nc3nc(Cl)nc(Nc4ccccc4)n3)cc2)ccc1O
InChIInChI=1S/C24H19ClN6O4/c1-35-21(34)18-13-17(11-12-19(18)32)26-20(33)14-7-9-16(10-8-14)28-24-30-22(25)29-23(31-24)27-15-5-3-2-4-6-15/h2-13,32H,1H3,(H,26,33)(H2,27,28,29,30,31)
InChIKeyYKALRTDSEARCTM-UHFFFAOYSA-N
XLogP4.76
TPSA138.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.91
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze methyl 5-[[4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]-2-hydroxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-hydroxy-5-[(4-methylbenzoyl)amino]benzoate
CID 838131
N-(3,4-dichlorophenyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 99780178
N-(4-anilino-6-methoxy-1,3,5-triazin-2-yl)-4-methylbenzamide
CID 58205198
2-chloro-N-methyl-5-[(4-phenoxybenzoyl)amino]benzamide
CID 55835370
methyl 2-(4-benzamidoanilino)benzoate
CID 112988422
methyl 2-amino-4-benzamidobenzoate
CID 23466425
2-(4-acetylanilino)-6-methyl-N-phenylpyrimidine-4-carboxamide
CID 109334677
methyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049254
methyl 4-[(2,6-dichloropyridine-4-carbonyl)amino]benzoate
CID 26098317
methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
CID 112926950
methyl 2-chloro-5-[[4-(methoxymethyl)benzoyl]amino]benzoate
CID 38239113
2-methoxycarbonyl-5-(phenylcarbamoyl)benzoic acid
CID 59023663

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]-2-hydroxybenzoate?
The IUPAC name of methyl 5-[[4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]-2-hydroxybenzoate (CID 142680082) is methyl 5-[[4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-[[4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]-2-hydroxybenzoate?
The canonical SMILES for methyl 5-[[4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]-2-hydroxybenzoate is COC(=O)c1cc(NC(=O)c2ccc(Nc3nc(Cl)nc(Nc4ccccc4)n3)cc2)ccc1O.
What is the InChIKey of methyl 5-[[4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]-2-hydroxybenzoate?
The InChIKey is YKALRTDSEARCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN6O4/c1-35-21(34)18-13-17(11-12-19(18)32)26-20(33)14-7-9-16(10-8-14)28-24-30-22(25)29-23(31-24)27-15-5-3-2-4-6-15/h2-13,32H,1H3,(H,26,33)(H2,27,28,29,30,31).
What are the key properties of methyl 5-[[4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]-2-hydroxybenzoate?
methyl 5-[[4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]-2-hydroxybenzoate has a molecular weight of 490.91 g/mol, XLogP of 4.76, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzoyl]amino]-2-hydroxybenzoate is sourced from PubChem (CID 142680082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).