bis[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl] bicyclo[2.2.2]octane-1,4-dicarboxylate

C36H42N8O8 — CID 171345201

IUPACbis[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl] bicyclo[2.2.2]octane-1,4-dicarboxylate
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC(=O)C12CCC(C(=O)Oc3c(OC)cc(Cc4cnc(N)nc4N)cc3OC)(CC1)CC2
InChIInChI=1S/C36H42N8O8/c1-47-23-13-19(11-21-17-41-33(39)43-29(21)37)14-24(48-2)27(23)51-31(45)35-5-8-36(9-6-35,10-7-35)32(46)52-28-25(49-3)15-20(16-26(28)50-4)12-22-18-42-34(40)44-30(22)38/h13-18H,5-12H2,1-4H3,(H4,37,39,41,43)(H4,38,40,42,44)
InChIKeyZVPGCHZEEQIYKO-UHFFFAOYSA-N
MW714.78 g/mol
LogP3.66
Rot. Bonds12

About bis[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl] bicyclo[2.2.2]octane-1,4-dicarboxylate

bis[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl] bicyclo[2.2.2]octane-1,4-dicarboxylate (PubChem CID 171345201) has the molecular formula C36H42N8O8 and a molecular weight of 714.78 g/mol. Its IUPAC name is bis[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl] bicyclo[2.2.2]octane-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl] bicyclo[2.2.2]octane-1,4-dicarboxylate
PubChem CID171345201
Molecular FormulaC36H42N8O8
Molecular Weight714.78 g/mol
Exact Mass714.31
IUPAC Namebis[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl] bicyclo[2.2.2]octane-1,4-dicarboxylate
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC(=O)C12CCC(C(=O)Oc3c(OC)cc(Cc4cnc(N)nc4N)cc3OC)(CC1)CC2
InChIInChI=1S/C36H42N8O8/c1-47-23-13-19(11-21-17-41-33(39)43-29(21)37)14-24(48-2)27(23)51-31(45)35-5-8-36(9-6-35,10-7-35)32(46)52-28-25(49-3)15-20(16-26(28)50-4)12-22-18-42-34(40)44-30(22)38/h13-18H,5-12H2,1-4H3,(H4,37,39,41,43)(H4,38,40,42,44)
InChIKeyZVPGCHZEEQIYKO-UHFFFAOYSA-N
XLogP3.66
TPSA245.16 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.78
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl] bicyclo[2.2.2]octane-1,4-dicarboxylate?
The IUPAC name of bis[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl] bicyclo[2.2.2]octane-1,4-dicarboxylate (CID 171345201) is bis[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl] bicyclo[2.2.2]octane-1,4-dicarboxylate.
What is the SMILES notation for bis[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl] bicyclo[2.2.2]octane-1,4-dicarboxylate?
The canonical SMILES for bis[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl] bicyclo[2.2.2]octane-1,4-dicarboxylate is COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC(=O)C12CCC(C(=O)Oc3c(OC)cc(Cc4cnc(N)nc4N)cc3OC)(CC1)CC2.
What is the InChIKey of bis[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl] bicyclo[2.2.2]octane-1,4-dicarboxylate?
The InChIKey is ZVPGCHZEEQIYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N8O8/c1-47-23-13-19(11-21-17-41-33(39)43-29(21)37)14-24(48-2)27(23)51-31(45)35-5-8-36(9-6-35,10-7-35)32(46)52-28-25(49-3)15-20(16-26(28)50-4)12-22-18-42-34(40)44-30(22)38/h13-18H,5-12H2,1-4H3,(H4,37,39,41,43)(H4,38,40,42,44).
What are the key properties of bis[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl] bicyclo[2.2.2]octane-1,4-dicarboxylate?
bis[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl] bicyclo[2.2.2]octane-1,4-dicarboxylate has a molecular weight of 714.78 g/mol, XLogP of 3.66, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl] bicyclo[2.2.2]octane-1,4-dicarboxylate is sourced from PubChem (CID 171345201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).