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

C21H21N5O3 — CID 112878805

IUPACmethyl 4-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(Nc3ccc(NC(C)=O)cc3)nc(C)n2)cc1
InChIInChI=1S/C21H21N5O3/c1-13-22-19(25-17-6-4-15(5-7-17)21(28)29-3)12-20(23-13)26-18-10-8-16(9-11-18)24-14(2)27/h4-12H,1-3H3,(H,24,27)(H2,22,23,25,26)
InChIKeyXSZFWDAQTZXSJL-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.02
Rot. Bonds6

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

methyl 4-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112878805) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is methyl 4-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112878805
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Namemethyl 4-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(Nc3ccc(NC(C)=O)cc3)nc(C)n2)cc1
InChIInChI=1S/C21H21N5O3/c1-13-22-19(25-17-6-4-15(5-7-17)21(28)29-3)12-20(23-13)26-18-10-8-16(9-11-18)24-14(2)27/h4-12H,1-3H3,(H,24,27)(H2,22,23,25,26)
InChIKeyXSZFWDAQTZXSJL-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 4-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112877116
methyl 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877592
methyl 3-[[6-(4-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878840
methyl 4-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877490
methyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112867586
methyl 2-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878803
methyl 4-[[6-(2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878293
methyl 4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112876057
methyl 4-[[6-(2-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877772
methyl 4-[[2-methyl-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112873631
N-[4-[[2-methyl-6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112877053
methyl 4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 99968498

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate (CID 112878805) is methyl 4-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2cc(Nc3ccc(NC(C)=O)cc3)nc(C)n2)cc1.
What is the InChIKey of methyl 4-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is XSZFWDAQTZXSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-13-22-19(25-17-6-4-15(5-7-17)21(28)29-3)12-20(23-13)26-18-10-8-16(9-11-18)24-14(2)27/h4-12H,1-3H3,(H,24,27)(H2,22,23,25,26).
What are the key properties of methyl 4-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate?
methyl 4-[[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 4-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112878805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).