methyl 4-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-3-hydroxybenzoate

C21H21N3O3 — CID 108778120

IUPACmethyl 4-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-3-hydroxybenzoate
SMILESCOC(=O)c1ccc(Nc2nc(C)nc(C)c2Cc2ccccc2)c(O)c1
InChIInChI=1S/C21H21N3O3/c1-13-17(11-15-7-5-4-6-8-15)20(23-14(2)22-13)24-18-10-9-16(12-19(18)25)21(26)27-3/h4-10,12,25H,11H2,1-3H3,(H,22,23,24)
InChIKeyAJEHEBSPAQULJB-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.92
Rot. Bonds5

About methyl 4-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-3-hydroxybenzoate

methyl 4-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-3-hydroxybenzoate (PubChem CID 108778120) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is methyl 4-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-3-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-3-hydroxybenzoate
PubChem CID108778120
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Namemethyl 4-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-3-hydroxybenzoate
SMILESCOC(=O)c1ccc(Nc2nc(C)nc(C)c2Cc2ccccc2)c(O)c1
InChIInChI=1S/C21H21N3O3/c1-13-17(11-15-7-5-4-6-8-15)20(23-14(2)22-13)24-18-10-9-16(12-19(18)25)21(26)27-3/h4-10,12,25H,11H2,1-3H3,(H,22,23,24)
InChIKeyAJEHEBSPAQULJB-UHFFFAOYSA-N
XLogP3.92
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-3-hydroxybenzoate 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 4-[(4,6-dimethylpyrimidin-2-yl)amino]-3-hydroxybenzoate
CID 108778109
methyl 2-benzyl-3H-benzimidazole-5-carboxylate
CID 4915686
methyl 3-hydroxy-4-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzoate
CID 108778108
methyl 3-hydroxy-4-(quinoxalin-2-ylamino)benzoate
CID 136699990
methyl 3-(benzylamino)-4-hydroxybenzoate
CID 83317646
N-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine
CID 108776567
4-N-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1-N-(6-methylpyrimidin-4-yl)benzene-1,4-diamine
CID 108773997
5-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-N,N-diethyl-1-phenylpyrazole-4-carboxamide
CID 108778566
methyl 4-hydrazinyl-3-hydroxybenzoate
CID 70230568
methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate
CID 146261827
methyl 2-benzyl-4-oxo-3,9-dihydropyrimido[4,5-b]indole-7-carboxylate
CID 136953102
methyl 4-benzoyl-3-hydroxybenzoate
CID 132545644

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-3-hydroxybenzoate?
The IUPAC name of methyl 4-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-3-hydroxybenzoate (CID 108778120) is methyl 4-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-3-hydroxybenzoate.
What is the SMILES notation for methyl 4-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-3-hydroxybenzoate?
The canonical SMILES for methyl 4-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-3-hydroxybenzoate is COC(=O)c1ccc(Nc2nc(C)nc(C)c2Cc2ccccc2)c(O)c1.
What is the InChIKey of methyl 4-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-3-hydroxybenzoate?
The InChIKey is AJEHEBSPAQULJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-13-17(11-15-7-5-4-6-8-15)20(23-14(2)22-13)24-18-10-9-16(12-19(18)25)21(26)27-3/h4-10,12,25H,11H2,1-3H3,(H,22,23,24).
What are the key properties of methyl 4-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-3-hydroxybenzoate?
methyl 4-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-3-hydroxybenzoate has a molecular weight of 363.42 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-benzyl-2,6-dimethylpyrimidin-4-yl)amino]-3-hydroxybenzoate is sourced from PubChem (CID 108778120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).