dimethyl 5-[[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate

C22H23N5O4 — CID 22544031

IUPACdimethyl 5-[[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCCc1ccccc1Nc1ncnc(Nc2cc(C(=O)OC)cc(C(=O)OC)c2)c1N
InChIInChI=1S/C22H23N5O4/c1-4-13-7-5-6-8-17(13)27-20-18(23)19(24-12-25-20)26-16-10-14(21(28)30-2)9-15(11-16)22(29)31-3/h5-12H,4,23H2,1-3H3,(H2,24,25,26,27)
InChIKeyGTWGIRBPFOGHDX-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.68
Rot. Bonds7

About dimethyl 5-[[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (PubChem CID 22544031) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is dimethyl 5-[[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
PubChem CID22544031
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Namedimethyl 5-[[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCCc1ccccc1Nc1ncnc(Nc2cc(C(=O)OC)cc(C(=O)OC)c2)c1N
InChIInChI=1S/C22H23N5O4/c1-4-13-7-5-6-8-17(13)27-20-18(23)19(24-12-25-20)26-16-10-14(21(28)30-2)9-15(11-16)22(29)31-3/h5-12H,4,23H2,1-3H3,(H2,24,25,26,27)
InChIKeyGTWGIRBPFOGHDX-UHFFFAOYSA-N
XLogP3.68
TPSA128.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze dimethyl 5-[[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

4-N-(2-ethylphenyl)-6-N-phenylpyrimidine-4,5,6-triamine
CID 22544115
dimethyl 5-[[5-amino-6-(quinolin-5-ylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547710
dimethyl 5-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547745
dimethyl 5-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547670
4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544045
methyl 2-[[5-amino-6-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 22544319
methyl 3-[[6-(2-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865380
dimethyl 5-[[5-amino-6-(N-ethyl-3-methylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22539264
6-N-(3-chloro-4-methylphenyl)-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544026
6-N-(1,3-benzodioxol-5-yl)-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22542025
methyl 2-[(5-amino-6-anilinopyrimidin-4-yl)amino]benzoate
CID 19146204
dimethyl 5-[[5-amino-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547648

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (CID 22544031) is dimethyl 5-[[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is CCc1ccccc1Nc1ncnc(Nc2cc(C(=O)OC)cc(C(=O)OC)c2)c1N.
What is the InChIKey of dimethyl 5-[[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The InChIKey is GTWGIRBPFOGHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-4-13-7-5-6-8-17(13)27-20-18(23)19(24-12-25-20)26-16-10-14(21(28)30-2)9-15(11-16)22(29)31-3/h5-12H,4,23H2,1-3H3,(H2,24,25,26,27).
What are the key properties of dimethyl 5-[[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate has a molecular weight of 421.46 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 22544031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).