methyl 2-[[2-methyl-6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate

C21H20N4O3 — CID 112848094

IUPACmethyl 2-[[2-methyl-6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc(Nc2ccccc2C)nc(C)n1
InChIInChI=1S/C21H20N4O3/c1-13-8-4-6-10-16(13)24-19-12-18(22-14(2)23-19)20(26)25-17-11-7-5-9-15(17)21(27)28-3/h4-12H,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyVXCIRZWPLZRLHC-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.88
Rot. Bonds5

About methyl 2-[[2-methyl-6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate

methyl 2-[[2-methyl-6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate (PubChem CID 112848094) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is methyl 2-[[2-methyl-6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-methyl-6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
PubChem CID112848094
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Namemethyl 2-[[2-methyl-6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cc(Nc2ccccc2C)nc(C)n1
InChIInChI=1S/C21H20N4O3/c1-13-8-4-6-10-16(13)24-19-12-18(22-14(2)23-19)20(26)25-17-11-7-5-9-15(17)21(27)28-3/h4-12H,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyVXCIRZWPLZRLHC-UHFFFAOYSA-N
XLogP3.88
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[6-(2,3-dimethylanilino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 112849257
methyl 2-[[6-(tert-butylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109373726
N-(2-chlorophenyl)-2-methyl-6-(2-methylanilino)pyrimidine-4-carboxamide
CID 112848065
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-(4-chloro-2-methylanilino)-N-(2-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 112850264
methyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112849299
methyl 2-[[6-[(2-fluorophenyl)methylcarbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 109369728
ethyl 4-[[2-methyl-6-[(2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 112848178
methyl 2-[(2-methyl-6-morpholin-4-ylpyrimidine-4-carbonyl)amino]benzoate
CID 109365464
ethyl 2-[[6-(2-methoxyethylamino)-2-methylpyrimidine-4-carbonyl]amino]benzoate
CID 109364795
6-(tert-butylamino)-2-methyl-N-(2-methylphenyl)pyrimidine-4-carboxamide
CID 109373670

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-methyl-6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-methyl-6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate (CID 112848094) is methyl 2-[[2-methyl-6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-methyl-6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-methyl-6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cc(Nc2ccccc2C)nc(C)n1.
What is the InChIKey of methyl 2-[[2-methyl-6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate?
The InChIKey is VXCIRZWPLZRLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-13-8-4-6-10-16(13)24-19-12-18(22-14(2)23-19)20(26)25-17-11-7-5-9-15(17)21(27)28-3/h4-12H,1-3H3,(H,25,26)(H,22,23,24).
What are the key properties of methyl 2-[[2-methyl-6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate?
methyl 2-[[2-methyl-6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate has a molecular weight of 376.42 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-methyl-6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 112848094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).