methyl 2-hydroxy-3-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]benzoate

C26H22N4O4 — CID 108808528

IUPACmethyl 2-hydroxy-3-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cccc(Nc3cc(-c4ccccc4)nc(C)n3)c2)c1O
InChIInChI=1S/C26H22N4O4/c1-16-27-22(17-8-4-3-5-9-17)15-23(28-16)29-19-11-6-10-18(14-19)25(32)30-21-13-7-12-20(24(21)31)26(33)34-2/h3-15,31H,1-2H3,(H,30,32)(H,27,28,29)
InChIKeyASESTRLOLZXRKJ-UHFFFAOYSA-N
MW454.49 g/mol
LogP4.94
Rot. Bonds6

About methyl 2-hydroxy-3-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]benzoate

methyl 2-hydroxy-3-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]benzoate (PubChem CID 108808528) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]benzoate
PubChem CID108808528
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Namemethyl 2-hydroxy-3-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cccc(Nc3cc(-c4ccccc4)nc(C)n3)c2)c1O
InChIInChI=1S/C26H22N4O4/c1-16-27-22(17-8-4-3-5-9-17)15-23(28-16)29-19-11-6-10-18(14-19)25(32)30-21-13-7-12-20(24(21)31)26(33)34-2/h3-15,31H,1-2H3,(H,30,32)(H,27,28,29)
InChIKeyASESTRLOLZXRKJ-UHFFFAOYSA-N
XLogP4.94
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-hydroxy-3-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[(2E)-6-methyl-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-1H-pyrimidin-4-yl]amino]benzoate
CID 659638
US9617225, Example 49
CID 73334956
US9617225, Example 21
CID 89979407
3-[[5-(cyclopropanecarbonylamino)-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzoic acid
CID 134456257
2-Hydroxy-5-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
CID 16876427
Methyl 5-[[5-fluoro-2-(4-hydroxy-3-methoxycarbonylanilino)pyrimidin-4-yl]amino]-2-hydroxybenzoate
CID 22060256
Methyl 5-[6-amino-5-fluoro-2-(4-hydroxy-3-methoxycarbonylanilino)pyrimidin-4-yl]-2-hydroxybenzoate
CID 141072940
Methyl 3-[[4-(chloroamino)-5-fluoro-6-(4-hydroxy-3-methylphenyl)pyrimidin-2-yl]amino]-2-methoxybenzoate
CID 174475961
Methyl 2-hydroxy-3-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]benzoate
CID 139123613
Methanol;methyl 3-[[6-[[6-[[6-[(6-aminopyridine-2-carbonyl)amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]-2-hydroxybenzoate
CID 139123614
Methyl 3-[3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-2-hydroxybenzoate
CID 56543249
Methyl 3-((2-(2-hydroxyphenyl)quinazolin-4-yl)amino)benzoate
CID 1213846

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]benzoate?
The IUPAC name of methyl 2-hydroxy-3-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]benzoate (CID 108808528) is methyl 2-hydroxy-3-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 2-hydroxy-3-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]benzoate?
The canonical SMILES for methyl 2-hydroxy-3-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2cccc(Nc3cc(-c4ccccc4)nc(C)n3)c2)c1O.
What is the InChIKey of methyl 2-hydroxy-3-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]benzoate?
The InChIKey is ASESTRLOLZXRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4/c1-16-27-22(17-8-4-3-5-9-17)15-23(28-16)29-19-11-6-10-18(14-19)25(32)30-21-13-7-12-20(24(21)31)26(33)34-2/h3-15,31H,1-2H3,(H,30,32)(H,27,28,29).
What are the key properties of methyl 2-hydroxy-3-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]benzoate?
methyl 2-hydroxy-3-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]benzoate has a molecular weight of 454.49 g/mol, XLogP of 4.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]benzoate is sourced from PubChem (CID 108808528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).