methyl 4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate

C23H20N6O4 — CID 59472353

IUPACmethyl 4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(-c3nc(-c4ccc(C(=O)N(C)C)cc4)cnc3N)o2)cc1
InChIInChI=1S/C23H20N6O4/c1-29(2)22(30)15-8-4-13(5-9-15)17-12-25-19(24)18(26-17)21-28-27-20(33-21)14-6-10-16(11-7-14)23(31)32-3/h4-12H,1-3H3,(H2,24,25)
InChIKeyFLRIQYFMNFCRSL-UHFFFAOYSA-N
MW444.45 g/mol
LogP2.93
Rot. Bonds5

About methyl 4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate

methyl 4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate (PubChem CID 59472353) has the molecular formula C23H20N6O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is methyl 4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate
PubChem CID59472353
Molecular FormulaC23H20N6O4
Molecular Weight444.45 g/mol
Exact Mass444.15
IUPAC Namemethyl 4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(-c3nc(-c4ccc(C(=O)N(C)C)cc4)cnc3N)o2)cc1
InChIInChI=1S/C23H20N6O4/c1-29(2)22(30)15-8-4-13(5-9-15)17-12-25-19(24)18(26-17)21-28-27-20(33-21)14-6-10-16(11-7-14)23(31)32-3/h4-12H,1-3H3,(H2,24,25)
InChIKeyFLRIQYFMNFCRSL-UHFFFAOYSA-N
XLogP2.93
TPSA137.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate (CID 59472353) is methyl 4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate is COC(=O)c1ccc(-c2nnc(-c3nc(-c4ccc(C(=O)N(C)C)cc4)cnc3N)o2)cc1.
What is the InChIKey of methyl 4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate?
The InChIKey is FLRIQYFMNFCRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O4/c1-29(2)22(30)15-8-4-13(5-9-15)17-12-25-19(24)18(26-17)21-28-27-20(33-21)14-6-10-16(11-7-14)23(31)32-3/h4-12H,1-3H3,(H2,24,25).
What are the key properties of methyl 4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate?
methyl 4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate has a molecular weight of 444.45 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[3-amino-6-[4-(dimethylcarbamoyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate is sourced from PubChem (CID 59472353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).