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

C22H24N4O2 — CID 112928934

IUPACmethyl 4-[[2-(2-ethyl-6-methylanilino)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCCc1cccc(C)c1Nc1nc(C)cc(Nc2ccc(C(=O)OC)cc2)n1
InChIInChI=1S/C22H24N4O2/c1-5-16-8-6-7-14(2)20(16)26-22-23-15(3)13-19(25-22)24-18-11-9-17(10-12-18)21(27)28-4/h6-13H,5H2,1-4H3,(H2,23,24,25,26)
InChIKeyRZDNOUVFZWUNBN-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.93
Rot. Bonds6

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

methyl 4-[[2-(2-ethyl-6-methylanilino)-6-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112928934) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is methyl 4-[[2-(2-ethyl-6-methylanilino)-6-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-ethyl-6-methylanilino)-6-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112928934
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Namemethyl 4-[[2-(2-ethyl-6-methylanilino)-6-methylpyrimidin-4-yl]amino]benzoate
SMILESCCc1cccc(C)c1Nc1nc(C)cc(Nc2ccc(C(=O)OC)cc2)n1
InChIInChI=1S/C22H24N4O2/c1-5-16-8-6-7-14(2)20(16)26-22-23-15(3)13-19(25-22)24-18-11-9-17(10-12-18)21(27)28-4/h6-13H,5H2,1-4H3,(H2,23,24,25,26)
InChIKeyRZDNOUVFZWUNBN-UHFFFAOYSA-N
XLogP4.93
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 4-[[4-(2,6-dimethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112928389
methyl 4-[[2-(2,6-difluoroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931655
methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
CID 112926950
methyl 4-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112916305
ethyl 4-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112929119
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928938
methyl 4-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112877490
1-[3-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112929138
2-N-(2-ethyl-6-methylphenyl)-6-methyl-4-N-propylpyrimidine-2,4-diamine
CID 112906911
methyl 4-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931651
methyl 4-[[6-[(2-ethyl-6-methylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109128150
methyl 4-[[2-(2-ethyl-6-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109315951

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-ethyl-6-methylanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(2-ethyl-6-methylanilino)-6-methylpyrimidin-4-yl]amino]benzoate (CID 112928934) is methyl 4-[[2-(2-ethyl-6-methylanilino)-6-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(2-ethyl-6-methylanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(2-ethyl-6-methylanilino)-6-methylpyrimidin-4-yl]amino]benzoate is CCc1cccc(C)c1Nc1nc(C)cc(Nc2ccc(C(=O)OC)cc2)n1.
What is the InChIKey of methyl 4-[[2-(2-ethyl-6-methylanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is RZDNOUVFZWUNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-5-16-8-6-7-14(2)20(16)26-22-23-15(3)13-19(25-22)24-18-11-9-17(10-12-18)21(27)28-4/h6-13H,5H2,1-4H3,(H2,23,24,25,26).
What are the key properties of methyl 4-[[2-(2-ethyl-6-methylanilino)-6-methylpyrimidin-4-yl]amino]benzoate?
methyl 4-[[2-(2-ethyl-6-methylanilino)-6-methylpyrimidin-4-yl]amino]benzoate has a molecular weight of 376.46 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2-ethyl-6-methylanilino)-6-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112928934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).