methyl 3-hydroxy-4-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzoate

C20H19N3O3 — CID 108778108

IUPACmethyl 3-hydroxy-4-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(-c3ccc(C)cc3)nc(C)n2)c(O)c1
InChIInChI=1S/C20H19N3O3/c1-12-4-6-14(7-5-12)17-11-19(22-13(2)21-17)23-16-9-8-15(10-18(16)24)20(25)26-3/h4-11,24H,1-3H3,(H,21,22,23)
InChIKeyQWMCMNTVSQORNN-UHFFFAOYSA-N
MW349.39 g/mol
LogP4.00
Rot. Bonds4

About methyl 3-hydroxy-4-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzoate

methyl 3-hydroxy-4-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzoate (PubChem CID 108778108) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is methyl 3-hydroxy-4-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzoate
PubChem CID108778108
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Namemethyl 3-hydroxy-4-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(-c3ccc(C)cc3)nc(C)n2)c(O)c1
InChIInChI=1S/C20H19N3O3/c1-12-4-6-14(7-5-12)17-11-19(22-13(2)21-17)23-16-9-8-15(10-18(16)24)20(25)26-3/h4-11,24H,1-3H3,(H,21,22,23)
InChIKeyQWMCMNTVSQORNN-UHFFFAOYSA-N
XLogP4.00
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

2-[[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]-4-methylphenol
CID 20898994
methyl 3-[[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]benzoate
CID 20898989
methyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112877116
methyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]-3-hydroxybenzoate
CID 108778109
4-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide
CID 20997773
methyl 3-hydroxy-4-(quinoxalin-2-ylamino)benzoate
CID 136699990
N-(2,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-2-methylpyrimidin-4-amine
CID 20899006
N-(5-chloro-2-methoxyphenyl)-2-methyl-6-(4-methylphenyl)pyrimidin-4-amine;hydrochloride
CID 52986012
methyl 4-hydrazinyl-3-hydroxybenzoate
CID 70230568
methyl 3-hydroxy-4-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]benzoate
CID 136699981
methyl 4-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-3-hydroxybenzoate
CID 108778120
2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzonitrile;hydrochloride
CID 20997764

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-hydroxy-4-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzoate (CID 108778108) is methyl 3-hydroxy-4-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-hydroxy-4-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-hydroxy-4-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2cc(-c3ccc(C)cc3)nc(C)n2)c(O)c1.
What is the InChIKey of methyl 3-hydroxy-4-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is QWMCMNTVSQORNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-12-4-6-14(7-5-12)17-11-19(22-13(2)21-17)23-16-9-8-15(10-18(16)24)20(25)26-3/h4-11,24H,1-3H3,(H,21,22,23).
What are the key properties of methyl 3-hydroxy-4-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzoate?
methyl 3-hydroxy-4-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 349.39 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 108778108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).