ethyl 4-[[4-(N-ethyl-3-methylanilino)-6-methylpyrimidin-2-yl]amino]benzoate

C23H26N4O2 — CID 112932104

IUPACethyl 4-[[4-(N-ethyl-3-methylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(C)cc(N(CC)c3cccc(C)c3)n2)cc1
InChIInChI=1S/C23H26N4O2/c1-5-27(20-9-7-8-16(3)14-20)21-15-17(4)24-23(26-21)25-19-12-10-18(11-13-19)22(28)29-6-2/h7-15H,5-6H2,1-4H3,(H,24,25,26)
InChIKeyONFUEXOBSUDOMK-UHFFFAOYSA-N
MW390.49 g/mol
LogP5.17
Rot. Bonds7

About ethyl 4-[[4-(N-ethyl-3-methylanilino)-6-methylpyrimidin-2-yl]amino]benzoate

ethyl 4-[[4-(N-ethyl-3-methylanilino)-6-methylpyrimidin-2-yl]amino]benzoate (PubChem CID 112932104) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is ethyl 4-[[4-(N-ethyl-3-methylanilino)-6-methylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(N-ethyl-3-methylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
PubChem CID112932104
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Nameethyl 4-[[4-(N-ethyl-3-methylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(C)cc(N(CC)c3cccc(C)c3)n2)cc1
InChIInChI=1S/C23H26N4O2/c1-5-27(20-9-7-8-16(3)14-20)21-15-17(4)24-23(26-21)25-19-12-10-18(11-13-19)22(28)29-6-2/h7-15H,5-6H2,1-4H3,(H,24,25,26)
InChIKeyONFUEXOBSUDOMK-UHFFFAOYSA-N
XLogP5.17
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.49
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[4-(N-ethyl-3-methylanilino)-6-methylpyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

4-N-ethyl-6-methyl-4-N-(3-methylphenyl)-2-N-phenylpyrimidine-2,4-diamine
CID 112926991
methyl 4-[[5-(N-ethyl-3-methylanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112968768
5-N-ethyl-5-N-(3-methylphenyl)-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112962353
ethyl 4-[(4-amino-6-methylpyrimidin-2-yl)amino]benzoate;hydrochloride
CID 71786088
5-N-ethyl-3-N-(4-methoxyphenyl)-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112967453
ethyl 4-[[3-(3-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112962128
methyl 4-chloro-3-[[4-(N-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112928800
ethyl 4-[[4-(butan-2-ylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109321533
ethyl 4-[[4-(benzylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112915600
ethyl 4-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112929119
N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-phenylbenzamide
CID 18566738
2-(N-ethyl-3-methylanilino)-6-methylpyridine-4-carbothioamide
CID 114767300

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(N-ethyl-3-methylanilino)-6-methylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(N-ethyl-3-methylanilino)-6-methylpyrimidin-2-yl]amino]benzoate (CID 112932104) is ethyl 4-[[4-(N-ethyl-3-methylanilino)-6-methylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(N-ethyl-3-methylanilino)-6-methylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(N-ethyl-3-methylanilino)-6-methylpyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(C)cc(N(CC)c3cccc(C)c3)n2)cc1.
What is the InChIKey of ethyl 4-[[4-(N-ethyl-3-methylanilino)-6-methylpyrimidin-2-yl]amino]benzoate?
The InChIKey is ONFUEXOBSUDOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-5-27(20-9-7-8-16(3)14-20)21-15-17(4)24-23(26-21)25-19-12-10-18(11-13-19)22(28)29-6-2/h7-15H,5-6H2,1-4H3,(H,24,25,26).
What are the key properties of ethyl 4-[[4-(N-ethyl-3-methylanilino)-6-methylpyrimidin-2-yl]amino]benzoate?
ethyl 4-[[4-(N-ethyl-3-methylanilino)-6-methylpyrimidin-2-yl]amino]benzoate has a molecular weight of 390.49 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(N-ethyl-3-methylanilino)-6-methylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112932104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).