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

C21H22N4O2 — CID 112877592

IUPACmethyl 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCCc1ccc(Nc2cc(Nc3ccc(C(=O)OC)cc3)nc(C)n2)cc1
InChIInChI=1S/C21H22N4O2/c1-4-15-5-9-17(10-6-15)24-19-13-20(23-14(2)22-19)25-18-11-7-16(8-12-18)21(26)27-3/h5-13H,4H2,1-3H3,(H2,22,23,24,25)
InChIKeyCANLYHMGWOKPSW-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.62
Rot. Bonds6

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

methyl 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate (PubChem CID 112877592) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
PubChem CID112877592
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Namemethyl 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
SMILESCCc1ccc(Nc2cc(Nc3ccc(C(=O)OC)cc3)nc(C)n2)cc1
InChIInChI=1S/C21H22N4O2/c1-4-15-5-9-17(10-6-15)24-19-13-20(23-14(2)22-19)25-18-11-7-16(8-12-18)21(26)27-3/h5-13H,4H2,1-3H3,(H2,22,23,24,25)
InChIKeyCANLYHMGWOKPSW-UHFFFAOYSA-N
XLogP4.62
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193288
methyl 4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 112877116
methyl 4-[[6-(4-acetamidoanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878805
methyl 3-[[6-(4-methoxycarbonylanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878840
methyl 4-[[2-methyl-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112873631
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 4-[[6-(2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878293
methyl 4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112876057
6-N-(4-ethylphenyl)-4-N-(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112877576
ethyl 4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112872020
ethyl 4-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112877726

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate (CID 112877592) is methyl 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate is CCc1ccc(Nc2cc(Nc3ccc(C(=O)OC)cc3)nc(C)n2)cc1.
What is the InChIKey of methyl 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate?
The InChIKey is CANLYHMGWOKPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-4-15-5-9-17(10-6-15)24-19-13-20(23-14(2)22-19)25-18-11-7-16(8-12-18)21(26)27-3/h5-13H,4H2,1-3H3,(H2,22,23,24,25).
What are the key properties of methyl 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate?
methyl 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate has a molecular weight of 362.43 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112877592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).