methyl 3-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-hydroxybenzoate

C21H20N4O4 — CID 108745836

IUPACmethyl 3-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cccc(Nc3nc(C)cc(C)n3)c2)c1O
InChIInChI=1S/C21H20N4O4/c1-12-10-13(2)23-21(22-12)24-15-7-4-6-14(11-15)19(27)25-17-9-5-8-16(18(17)26)20(28)29-3/h4-11,26H,1-3H3,(H,25,27)(H,22,23,24)
InChIKeyAHXBCMQWSJEZSZ-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.58
Rot. Bonds5

About methyl 3-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-hydroxybenzoate

methyl 3-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-hydroxybenzoate (PubChem CID 108745836) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is methyl 3-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-hydroxybenzoate
PubChem CID108745836
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Namemethyl 3-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cccc(Nc3nc(C)cc(C)n3)c2)c1O
InChIInChI=1S/C21H20N4O4/c1-12-10-13(2)23-21(22-12)24-15-7-4-6-14(11-15)19(27)25-17-9-5-8-16(18(17)26)20(28)29-3/h4-11,26H,1-3H3,(H,25,27)(H,22,23,24)
InChIKeyAHXBCMQWSJEZSZ-UHFFFAOYSA-N
XLogP3.58
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(2E)-6-methyl-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-1H-pyrimidin-4-yl]amino]benzoate
CID 659638
N-[(Z)-[(4,6-dimethylpyrimidin-2-yl)amino](phenylamino)methylidene]-2-methoxybenzamide
CID 135547802
N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-2-methoxybenzamide
CID 135452177
US9617225, Example 49
CID 73334956
US9617225, Example 21
CID 89979407
5-[(4,6-Dimethylpyrimidin-2-yl)amino]-2-hydroxybenzoic acid
CID 1649278
Ethyl 2-(2-hydroxyanilino)-4-methyl-6-phenyl-pyrimidine-5-carboxylate
CID 53306249
2-Hydroxy-5-[(4-phenyl-6-piperidin-4-ylpyrimidin-2-yl)amino]benzoic acid;hydrobromide
CID 177638049
4-[[2-(4,6-Dimethoxypyrimidin-2-yl)oxybenzoyl]amino]benzoic acid
CID 91567831
N-[4-(2-fluoro-6-methylpyrimidin-4-yl)oxyphenyl]-3-formamido-2-hydroxybenzamide
CID 18736689
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-hydroxybenzoate?
The IUPAC name of methyl 3-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-hydroxybenzoate (CID 108745836) is methyl 3-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-hydroxybenzoate.
What is the SMILES notation for methyl 3-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-hydroxybenzoate?
The canonical SMILES for methyl 3-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-hydroxybenzoate is COC(=O)c1cccc(NC(=O)c2cccc(Nc3nc(C)cc(C)n3)c2)c1O.
What is the InChIKey of methyl 3-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-hydroxybenzoate?
The InChIKey is AHXBCMQWSJEZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-12-10-13(2)23-21(22-12)24-15-7-4-6-14(11-15)19(27)25-17-9-5-8-16(18(17)26)20(28)29-3/h4-11,26H,1-3H3,(H,25,27)(H,22,23,24).
What are the key properties of methyl 3-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-hydroxybenzoate?
methyl 3-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-hydroxybenzoate has a molecular weight of 392.42 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-hydroxybenzoate is sourced from PubChem (CID 108745836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).