methyl 2-[[6-(2,3-dimethylanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate

C22H22N4O3 — CID 112849257

IUPACmethyl 2-[[6-(2,3-dimethylanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc(Nc2cccc(C)c2C)nc(C)n1
InChIInChI=1S/C22H22N4O3/c1-13-8-7-11-17(14(13)2)25-20-12-19(23-15(3)24-20)21(27)26-18-10-6-5-9-16(18)22(28)29-4/h5-12H,1-4H3,(H,26,27)(H,23,24,25)
InChIKeyIGVWTTGEBYOTJD-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.18
Rot. Bonds5

About methyl 2-[[6-(2,3-dimethylanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate

methyl 2-[[6-(2,3-dimethylanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate (PubChem CID 112849257) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 2-[[6-(2,3-dimethylanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-(2,3-dimethylanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
PubChem CID112849257
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Namemethyl 2-[[6-(2,3-dimethylanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc(Nc2cccc(C)c2C)nc(C)n1
InChIInChI=1S/C22H22N4O3/c1-13-8-7-11-17(14(13)2)25-20-12-19(23-15(3)24-20)21(27)26-18-10-6-5-9-16(18)22(28)29-4/h5-12H,1-4H3,(H,26,27)(H,23,24,25)
InChIKeyIGVWTTGEBYOTJD-UHFFFAOYSA-N
XLogP4.18
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[6-(2,3-dimethylanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[2-methyl-6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 112848094
methyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112849299
methyl 2-[[6-(tert-butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109373726
N-(4-acetylphenyl)-6-(2,3-dimethylanilino)-2-methylpyrimidine-4-carboxamide
CID 112849254
N-(4-cyanophenyl)-6-(2,3-dimethylanilino)-2-methylpyrimidine-4-carboxamide
CID 112849269
N-(2-chlorophenyl)-2-methyl-6-(2-methylanilino)pyrimidine-4-carboxamide
CID 112848065
6-(2,3-dimethylanilino)-2-methyl-N-propylpyrimidine-4-carboxamide
CID 109360277
methyl 2-[[6-[2-(dimethylamino)ethylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 109366288
methyl 2-[[6-(cycloheptylcarbamoyl)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112846397
6-(benzylamino)-N-(2,3-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109368287
methyl 2-[[6-[(2-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 109369728
ethyl 2-[[6-(2-methoxyethylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109364795

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(2,3-dimethylanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[6-(2,3-dimethylanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate (CID 112849257) is methyl 2-[[6-(2,3-dimethylanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-(2,3-dimethylanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-(2,3-dimethylanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cc(Nc2cccc(C)c2C)nc(C)n1.
What is the InChIKey of methyl 2-[[6-(2,3-dimethylanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is IGVWTTGEBYOTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-13-8-7-11-17(14(13)2)25-20-12-19(23-15(3)24-20)21(27)26-18-10-6-5-9-16(18)22(28)29-4/h5-12H,1-4H3,(H,26,27)(H,23,24,25).
What are the key properties of methyl 2-[[6-(2,3-dimethylanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate?
methyl 2-[[6-(2,3-dimethylanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 390.44 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(2,3-dimethylanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 112849257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).