methyl 4-[[4-(2,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate

C21H22N4O2 — CID 112928090

IUPACmethyl 4-[[4-(2,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(C)cc(Nc3cc(C)ccc3C)n2)cc1
InChIInChI=1S/C21H22N4O2/c1-13-5-6-14(2)18(11-13)24-19-12-15(3)22-21(25-19)23-17-9-7-16(8-10-17)20(26)27-4/h5-12H,1-4H3,(H2,22,23,24,25)
InChIKeyDMBHFXYEQZCRSI-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.68
Rot. Bonds5

About methyl 4-[[4-(2,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate

methyl 4-[[4-(2,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate (PubChem CID 112928090) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl 4-[[4-(2,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
PubChem CID112928090
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Namemethyl 4-[[4-(2,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(C)cc(Nc3cc(C)ccc3C)n2)cc1
InChIInChI=1S/C21H22N4O2/c1-13-5-6-14(2)18(11-13)24-19-12-15(3)22-21(25-19)23-17-9-7-16(8-10-17)20(26)27-4/h5-12H,1-4H3,(H2,22,23,24,25)
InChIKeyDMBHFXYEQZCRSI-UHFFFAOYSA-N
XLogP4.68
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[4-(2,5-dimethylanilino)-6-methylpyrimidin-2-yl]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

4-N-(2,5-dimethylphenyl)-2-N-(4-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928075
methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
CID 112926950
methyl 4-[[4-(2,6-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112928389
methyl 4-[[4-(2-chloroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929619
methyl 4-[[4-methyl-6-(2-propan-2-ylanilino)pyrimidin-2-yl]amino]benzoate
CID 112928963
methyl 4-[[4-[(2,4-dimethylphenyl)carbamoyl]-6-methylpyrimidin-2-yl]amino]benzoate
CID 109335692
4-N-(2,5-dimethylphenyl)-2-N-(3-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928074
methyl 4-[[2-(2,6-difluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931655
methyl 4-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112916305
methyl 4-[[6-methyl-2-(4-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109335103
methyl 4-[[4-methyl-6-[(4-methylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109335183
methyl 4-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931651

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(2,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate (CID 112928090) is methyl 4-[[4-(2,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(2,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(2,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(C)cc(Nc3cc(C)ccc3C)n2)cc1.
What is the InChIKey of methyl 4-[[4-(2,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate?
The InChIKey is DMBHFXYEQZCRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-13-5-6-14(2)18(11-13)24-19-12-15(3)22-21(25-19)23-17-9-7-16(8-10-17)20(26)27-4/h5-12H,1-4H3,(H2,22,23,24,25).
What are the key properties of methyl 4-[[4-(2,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate?
methyl 4-[[4-(2,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate has a molecular weight of 362.43 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112928090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).