methyl 3-amino-5-[1-ethyl-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate

C17H22N4O3 — CID 142232306

IUPACmethyl 3-amino-5-[1-ethyl-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate
SMILESCCn1c(-c2cc(N)cc(C(=O)OC)c2)cnc(NC(C)C)c1=O
InChIInChI=1S/C17H22N4O3/c1-5-21-14(9-19-15(16(21)22)20-10(2)3)11-6-12(17(23)24-4)8-13(18)7-11/h6-10H,5,18H2,1-4H3,(H,19,20)
InChIKeyQGBZQQDUQJBQQY-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.12
Rot. Bonds5

About methyl 3-amino-5-[1-ethyl-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate

methyl 3-amino-5-[1-ethyl-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate (PubChem CID 142232306) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is methyl 3-amino-5-[1-ethyl-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-5-[1-ethyl-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate
PubChem CID142232306
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Namemethyl 3-amino-5-[1-ethyl-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate
SMILESCCn1c(-c2cc(N)cc(C(=O)OC)c2)cnc(NC(C)C)c1=O
InChIInChI=1S/C17H22N4O3/c1-5-21-14(9-19-15(16(21)22)20-10(2)3)11-6-12(17(23)24-4)8-13(18)7-11/h6-10H,5,18H2,1-4H3,(H,19,20)
InChIKeyQGBZQQDUQJBQQY-UHFFFAOYSA-N
XLogP2.12
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[1-ethyl-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate?
The IUPAC name of methyl 3-amino-5-[1-ethyl-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate (CID 142232306) is methyl 3-amino-5-[1-ethyl-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate.
What is the SMILES notation for methyl 3-amino-5-[1-ethyl-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate?
The canonical SMILES for methyl 3-amino-5-[1-ethyl-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate is CCn1c(-c2cc(N)cc(C(=O)OC)c2)cnc(NC(C)C)c1=O.
What is the InChIKey of methyl 3-amino-5-[1-ethyl-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate?
The InChIKey is QGBZQQDUQJBQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-5-21-14(9-19-15(16(21)22)20-10(2)3)11-6-12(17(23)24-4)8-13(18)7-11/h6-10H,5,18H2,1-4H3,(H,19,20).
What are the key properties of methyl 3-amino-5-[1-ethyl-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate?
methyl 3-amino-5-[1-ethyl-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate has a molecular weight of 330.39 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[1-ethyl-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate is sourced from PubChem (CID 142232306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).