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

C20H21N7O4 — CID 22547605

IUPACdimethyl 5-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc(N(CCC#N)CCC#N)c2N)cc(C(=O)OC)c1
InChIInChI=1S/C20H21N7O4/c1-30-19(28)13-9-14(20(29)31-2)11-15(10-13)26-17-16(23)18(25-12-24-17)27(7-3-5-21)8-4-6-22/h9-12H,3-4,7-8,23H2,1-2H3,(H,24,25,26)
InChIKeyOZIZGBUJOMHFMG-UHFFFAOYSA-N
MW423.43 g/mol
LogP2.01
Rot. Bonds9

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

dimethyl 5-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (PubChem CID 22547605) has the molecular formula C20H21N7O4 and a molecular weight of 423.43 g/mol. Its IUPAC name is dimethyl 5-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
PubChem CID22547605
Molecular FormulaC20H21N7O4
Molecular Weight423.43 g/mol
Exact Mass423.17
IUPAC Namedimethyl 5-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc(N(CCC#N)CCC#N)c2N)cc(C(=O)OC)c1
InChIInChI=1S/C20H21N7O4/c1-30-19(28)13-9-14(20(29)31-2)11-15(10-13)26-17-16(23)18(25-12-24-17)27(7-3-5-21)8-4-6-22/h9-12H,3-4,7-8,23H2,1-2H3,(H,24,25,26)
InChIKeyOZIZGBUJOMHFMG-UHFFFAOYSA-N
XLogP2.01
TPSA167.25 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.43
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Related Compounds

ethyl 2-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzoate
CID 19141549
3-[[5-amino-6-(2-methoxyethylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 19141479
dimethyl 5-[[5-amino-6-(2-ethylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22544031
dimethyl 5-[[5-amino-6-(N-ethyl-3-methylanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22539264
dimethyl 5-[[5-amino-6-(2,4-dichloroanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547670
2-[[5-amino-6-(3,5-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 22544927
dimethyl 5-[[5-amino-6-[2-(cyclohexen-1-yl)ethylamino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547619
3-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 19141426
dimethyl 5-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547745
3-[[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 19141414
N-[4-[[5-amino-6-[bis(2-methoxyethyl)amino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 19141681
dimethyl 5-[[5-amino-6-(4-methoxyphenoxy)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547756

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (CID 22547605) is dimethyl 5-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(Nc2ncnc(N(CCC#N)CCC#N)c2N)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The InChIKey is OZIZGBUJOMHFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O4/c1-30-19(28)13-9-14(20(29)31-2)11-15(10-13)26-17-16(23)18(25-12-24-17)27(7-3-5-21)8-4-6-22/h9-12H,3-4,7-8,23H2,1-2H3,(H,24,25,26).
What are the key properties of dimethyl 5-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate has a molecular weight of 423.43 g/mol, XLogP of 2.01, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 22547605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).