dimethyl 5-[[5-amino-6-(N-ethyl-3-methylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate

C23H25N5O4 — CID 22539264

IUPACdimethyl 5-[[5-amino-6-(N-ethyl-3-methylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCCN(c1cccc(C)c1)c1ncnc(Nc2cc(C(=O)OC)cc(C(=O)OC)c2)c1N
InChIInChI=1S/C23H25N5O4/c1-5-28(18-8-6-7-14(2)9-18)21-19(24)20(25-13-26-21)27-17-11-15(22(29)31-3)10-16(12-17)23(30)32-4/h6-13H,5,24H2,1-4H3,(H,25,26,27)
InChIKeyGWKFNCKBNXPLIN-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.84
Rot. Bonds7

About dimethyl 5-[[5-amino-6-(N-ethyl-3-methylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[5-amino-6-(N-ethyl-3-methylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (PubChem CID 22539264) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is dimethyl 5-[[5-amino-6-(N-ethyl-3-methylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[5-amino-6-(N-ethyl-3-methylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
PubChem CID22539264
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Namedimethyl 5-[[5-amino-6-(N-ethyl-3-methylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCCN(c1cccc(C)c1)c1ncnc(Nc2cc(C(=O)OC)cc(C(=O)OC)c2)c1N
InChIInChI=1S/C23H25N5O4/c1-5-28(18-8-6-7-14(2)9-18)21-19(24)20(25-13-26-21)27-17-11-15(22(29)31-3)10-16(12-17)23(30)32-4/h6-13H,5,24H2,1-4H3,(H,25,26,27)
InChIKeyGWKFNCKBNXPLIN-UHFFFAOYSA-N
XLogP3.84
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze dimethyl 5-[[5-amino-6-(N-ethyl-3-methylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

4-N-ethyl-6-N-(4-ethylphenyl)-4-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 22539248
6-N-(3-bromophenyl)-4-N-ethyl-4-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 22539410
4-N-ethyl-6-N-(4-fluorophenyl)-4-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 22539360
N'-[5-amino-6-(N-ethyl-3-methylanilino)pyrimidin-4-yl]benzohydrazide
CID 22539377
6-N-(5-chloro-2-methoxyphenyl)-4-N-ethyl-4-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 22539256
dimethyl 5-[[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22544031
6-(2,2-diphenylhydrazinyl)-4-N-ethyl-4-N-(3-methylphenyl)pyrimidine-4,5-diamine
CID 22539339
6-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-ethyl-4-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 22539411
6-N-butyl-4-N-ethyl-4-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 22539266
6-N-benzyl-4-N-ethyl-4-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 22539273
4-N,6-N,6-N-triethyl-4-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 22539276
dimethyl 5-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547605

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[5-amino-6-(N-ethyl-3-methylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[5-amino-6-(N-ethyl-3-methylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (CID 22539264) is dimethyl 5-[[5-amino-6-(N-ethyl-3-methylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[5-amino-6-(N-ethyl-3-methylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[5-amino-6-(N-ethyl-3-methylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is CCN(c1cccc(C)c1)c1ncnc(Nc2cc(C(=O)OC)cc(C(=O)OC)c2)c1N.
What is the InChIKey of dimethyl 5-[[5-amino-6-(N-ethyl-3-methylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The InChIKey is GWKFNCKBNXPLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-5-28(18-8-6-7-14(2)9-18)21-19(24)20(25-13-26-21)27-17-11-15(22(29)31-3)10-16(12-17)23(30)32-4/h6-13H,5,24H2,1-4H3,(H,25,26,27).
What are the key properties of dimethyl 5-[[5-amino-6-(N-ethyl-3-methylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[5-amino-6-(N-ethyl-3-methylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate has a molecular weight of 435.48 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[5-amino-6-(N-ethyl-3-methylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 22539264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).