methyl 2-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate

C21H21N5O3 — CID 112878803

IUPACmethyl 2-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(Nc2ccc(NC(C)=O)cc2)nc(C)n1
InChIInChI=1S/C21H21N5O3/c1-13-22-19(25-16-10-8-15(9-11-16)24-14(2)27)12-20(23-13)26-18-7-5-4-6-17(18)21(28)29-3/h4-12H,1-3H3,(H,24,27)(H2,22,23,25,26)
InChIKeyRGYOQNFJEWSRKY-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.02
Rot. Bonds6

About methyl 2-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate

methyl 2-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112878803) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is methyl 2-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112878803
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Namemethyl 2-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(Nc2ccc(NC(C)=O)cc2)nc(C)n1
InChIInChI=1S/C21H21N5O3/c1-13-22-19(25-16-10-8-15(9-11-16)24-14(2)27)12-20(23-13)26-18-7-5-4-6-17(18)21(28)29-3/h4-12H,1-3H3,(H,24,27)(H2,22,23,25,26)
InChIKeyRGYOQNFJEWSRKY-UHFFFAOYSA-N
XLogP4.02
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

4-[[6-(2-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193329
methyl 2-(4-acetamidoanilino)benzoate
CID 112988409
methyl 4-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878805
N-[4-[[6-(2-cyanoanilino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112878813
methyl 2-[[2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 112878838
methyl 2-[[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878454
methyl 4-[[6-(2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878293
N-[3-[[6-(2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112878289
N-[4-[[6-(2,4-dimethoxyanilino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112878632
methyl 2-[[6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112872987
N-[4-[[2-methyl-6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112877053
methyl 2-[[2-methyl-6-(2-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 112848094

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate (CID 112878803) is methyl 2-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1cc(Nc2ccc(NC(C)=O)cc2)nc(C)n1.
What is the InChIKey of methyl 2-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is RGYOQNFJEWSRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-13-22-19(25-16-10-8-15(9-11-16)24-14(2)27)12-20(23-13)26-18-7-5-4-6-17(18)21(28)29-3/h4-12H,1-3H3,(H,24,27)(H2,22,23,25,26).
What are the key properties of methyl 2-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate?
methyl 2-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate has a molecular weight of 391.43 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112878803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).