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

C23H22N6O4 — CID 130207265

IUPACmethyl 4-[5-[3-amino-6-[4-[dimethylamino(hydroxy)methyl]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/C23H22N6O4/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/h4-12,22,30H,1-3H3,(H2,24,25)
InChIKeySETWMGYGTBJPNX-UHFFFAOYSA-N
MW446.47 g/mol
LogP2.78
Rot. Bonds6

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

methyl 4-[5-[3-amino-6-[4-[dimethylamino(hydroxy)methyl]phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate (PubChem CID 130207265) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is methyl 4-[5-[3-amino-6-[4-[dimethylamino(hydroxy)methyl]phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[3-amino-6-[4-[dimethylamino(hydroxy)methyl]phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate
PubChem CID130207265
Molecular FormulaC23H22N6O4
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC Namemethyl 4-[5-[3-amino-6-[4-[dimethylamino(hydroxy)methyl]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/C23H22N6O4/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/h4-12,22,30H,1-3H3,(H2,24,25)
InChIKeySETWMGYGTBJPNX-UHFFFAOYSA-N
XLogP2.78
TPSA140.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[3-amino-6-[4-[dimethylamino(hydroxy)methyl]phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[3-amino-6-[4-[dimethylamino(hydroxy)methyl]phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate (CID 130207265) is methyl 4-[5-[3-amino-6-[4-[dimethylamino(hydroxy)methyl]phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[3-amino-6-[4-[dimethylamino(hydroxy)methyl]phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[3-amino-6-[4-[dimethylamino(hydroxy)methyl]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-[dimethylamino(hydroxy)methyl]phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate?
The InChIKey is SETWMGYGTBJPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4/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/h4-12,22,30H,1-3H3,(H2,24,25).
What are the key properties of methyl 4-[5-[3-amino-6-[4-[dimethylamino(hydroxy)methyl]phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate?
methyl 4-[5-[3-amino-6-[4-[dimethylamino(hydroxy)methyl]phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate has a molecular weight of 446.47 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[3-amino-6-[4-[dimethylamino(hydroxy)methyl]phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]benzoate is sourced from PubChem (CID 130207265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).