5-amino-1-benzylimidazole-4-carboxamide;9-benzyl-3H-purine-2,6-dione;diethyl carbonate

C28H32N8O6 — CID 91451712

IUPAC5-amino-1-benzylimidazole-4-carboxamide;9-benzyl-3H-purine-2,6-dione;diethyl carbonate
SMILESCCOC(=O)OCC.NC(=O)c1ncn(Cc2ccccc2)c1N.O=c1[nH]c(=O)c2ncn(Cc3ccccc3)c2[nH]1
InChIInChI=1S/C12H10N4O2.C11H12N4O.C5H10O3/c17-11-9-10(14-12(18)15-11)16(7-13-9)6-8-4-2-1-3-5-8;12-10-9(11(13)16)14-7-15(10)6-8-4-2-1-3-5-8;1-3-7-5(6)8-4-2/h1-5,7H,6H2,(H2,14,15,17,18);1-5,7H,6,12H2,(H2,13,16);3-4H2,1-2H3
InChIKeyBUZUATXOTHKKNB-UHFFFAOYSA-N
MW576.61 g/mol
LogP2.25
Rot. Bonds7

About 5-amino-1-benzylimidazole-4-carboxamide;9-benzyl-3H-purine-2,6-dione;diethyl carbonate

5-amino-1-benzylimidazole-4-carboxamide;9-benzyl-3H-purine-2,6-dione;diethyl carbonate (PubChem CID 91451712) has the molecular formula C28H32N8O6 and a molecular weight of 576.61 g/mol. Its IUPAC name is 5-amino-1-benzylimidazole-4-carboxamide;9-benzyl-3H-purine-2,6-dione;diethyl carbonate.

Molecular Properties

Compound Name5-amino-1-benzylimidazole-4-carboxamide;9-benzyl-3H-purine-2,6-dione;diethyl carbonate
PubChem CID91451712
Molecular FormulaC28H32N8O6
Molecular Weight576.61 g/mol
Exact Mass576.24
IUPAC Name5-amino-1-benzylimidazole-4-carboxamide;9-benzyl-3H-purine-2,6-dione;diethyl carbonate
SMILESCCOC(=O)OCC.NC(=O)c1ncn(Cc2ccccc2)c1N.O=c1[nH]c(=O)c2ncn(Cc3ccccc3)c2[nH]1
InChIInChI=1S/C12H10N4O2.C11H12N4O.C5H10O3/c17-11-9-10(14-12(18)15-11)16(7-13-9)6-8-4-2-1-3-5-8;12-10-9(11(13)16)14-7-15(10)6-8-4-2-1-3-5-8;1-3-7-5(6)8-4-2/h1-5,7H,6H2,(H2,14,15,17,18);1-5,7H,6,12H2,(H2,13,16);3-4H2,1-2H3
InChIKeyBUZUATXOTHKKNB-UHFFFAOYSA-N
XLogP2.25
TPSA206.00 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.61
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-benzylimidazole-4-carboxamide;9-benzyl-3H-purine-2,6-dione;diethyl carbonate?
The IUPAC name of 5-amino-1-benzylimidazole-4-carboxamide;9-benzyl-3H-purine-2,6-dione;diethyl carbonate (CID 91451712) is 5-amino-1-benzylimidazole-4-carboxamide;9-benzyl-3H-purine-2,6-dione;diethyl carbonate.
What is the SMILES notation for 5-amino-1-benzylimidazole-4-carboxamide;9-benzyl-3H-purine-2,6-dione;diethyl carbonate?
The canonical SMILES for 5-amino-1-benzylimidazole-4-carboxamide;9-benzyl-3H-purine-2,6-dione;diethyl carbonate is CCOC(=O)OCC.NC(=O)c1ncn(Cc2ccccc2)c1N.O=c1[nH]c(=O)c2ncn(Cc3ccccc3)c2[nH]1.
What is the InChIKey of 5-amino-1-benzylimidazole-4-carboxamide;9-benzyl-3H-purine-2,6-dione;diethyl carbonate?
The InChIKey is BUZUATXOTHKKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2.C11H12N4O.C5H10O3/c17-11-9-10(14-12(18)15-11)16(7-13-9)6-8-4-2-1-3-5-8;12-10-9(11(13)16)14-7-15(10)6-8-4-2-1-3-5-8;1-3-7-5(6)8-4-2/h1-5,7H,6H2,(H2,14,15,17,18);1-5,7H,6,12H2,(H2,13,16);3-4H2,1-2H3.
What are the key properties of 5-amino-1-benzylimidazole-4-carboxamide;9-benzyl-3H-purine-2,6-dione;diethyl carbonate?
5-amino-1-benzylimidazole-4-carboxamide;9-benzyl-3H-purine-2,6-dione;diethyl carbonate has a molecular weight of 576.61 g/mol, XLogP of 2.25, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-benzylimidazole-4-carboxamide;9-benzyl-3H-purine-2,6-dione;diethyl carbonate is sourced from PubChem (CID 91451712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).