diethyl 2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethylanilino]methylidene]propanedioate

C21H27N5O4 — CID 44531172

IUPACdiethyl 2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethylanilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(Cc2cnc(N)nc2N)cc1CC)C(=O)OCC
InChIInChI=1S/C21H27N5O4/c1-4-14-9-13(10-15-11-25-21(23)26-18(15)22)7-8-17(14)24-12-16(19(27)29-5-2)20(28)30-6-3/h7-9,11-12,24H,4-6,10H2,1-3H3,(H4,22,23,25,26)
InChIKeyUCQFCBRGZSNGPL-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.22
Rot. Bonds9

About diethyl 2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethylanilino]methylidene]propanedioate

diethyl 2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethylanilino]methylidene]propanedioate (PubChem CID 44531172) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is diethyl 2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethylanilino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethylanilino]methylidene]propanedioate
PubChem CID44531172
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Namediethyl 2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethylanilino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc(Cc2cnc(N)nc2N)cc1CC)C(=O)OCC
InChIInChI=1S/C21H27N5O4/c1-4-14-9-13(10-15-11-25-21(23)26-18(15)22)7-8-17(14)24-12-16(19(27)29-5-2)20(28)30-6-3/h7-9,11-12,24H,4-6,10H2,1-3H3,(H4,22,23,25,26)
InChIKeyUCQFCBRGZSNGPL-UHFFFAOYSA-N
XLogP2.22
TPSA142.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-[[(2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate
CID 12764721
Dimethyl 2-[[(2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate
CID 12764722
Diethyl 2-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methylidene]propanedioate
CID 12764723
Dimethyl 2-[[(2-pyridin-3-ylpyrimidin-4-yl)amino]methylidene]propanedioate
CID 12764724
Diethyl 2-[[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]methylidene]propanedioate
CID 12764731
3-[3-[[5-Ethoxycarbonyl-2-(2-phenylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 162372202
3-[3-[[5-Ethoxycarbonyl-2-(3-fluoro-2-methylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 162372210
2-Propenoic acid, 2-(((4-methylphenyl)amino)carbonyl)-3-(2-pyridinylamino)-, ethyl ester, (E)-
CID 3075170
2-Propenoic acid, 2-(((2-methylphenyl)amino)carbonyl)-3-(2-pyridinylamino)-, ethyl ester, (E)-
CID 3075171
Ethyl 4-(4-methylanilino)-6-(propan-2-ylamino)pyrimidine-5-carboxylate
CID 44429353
3-[3-[[2-(2,6-Dimethylanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 172451305
3-[3-[[5-Ethoxycarbonyl-2-(4-methylanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 172455508

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethylanilino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethylanilino]methylidene]propanedioate (CID 44531172) is diethyl 2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethylanilino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethylanilino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethylanilino]methylidene]propanedioate is CCOC(=O)C(=CNc1ccc(Cc2cnc(N)nc2N)cc1CC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethylanilino]methylidene]propanedioate?
The InChIKey is UCQFCBRGZSNGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-4-14-9-13(10-15-11-25-21(23)26-18(15)22)7-8-17(14)24-12-16(19(27)29-5-2)20(28)30-6-3/h7-9,11-12,24H,4-6,10H2,1-3H3,(H4,22,23,25,26).
What are the key properties of diethyl 2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethylanilino]methylidene]propanedioate?
diethyl 2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethylanilino]methylidene]propanedioate has a molecular weight of 413.48 g/mol, XLogP of 2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethylanilino]methylidene]propanedioate is sourced from PubChem (CID 44531172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).