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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Related Compounds

methyl 3-amino-5-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate;methylphosphane;propan-2-one
CID 142232349
2-[6-[3-amino-5-[(1-ethylcyclopropyl)carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetic acid
CID 142232334
[[amino-[4-[[[2-[6-[3-amino-5-(propan-2-ylcarbamoyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]amino] 2-methylpropanoate
CID 72644198
3-amino-N-[(2S)-butan-2-yl]-5-[1-[2-[(4-carbamimidoyl-2,6-dihydroxyphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzamide;dihydrochloride
CID 159990700
[amino-[4-[[[2-[6-[3-amino-5-[(3-fluorophenyl)methylcarbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium
CID 142232655
3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]-N-ethylbenzamide;fluoroform;formic acid;2,2,2-trifluoroacetic acid
CID 160845622
benzyl N-[amino-[4-[[[2-[6-[3-amino-5-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]carbamate
CID 67564126
ethane;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate
CID 143600440
2-[6-(3-amino-5-methylphenyl)-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;4-methylbenzenecarboximidamide;N-propan-2-ylformamide
CID 142232322
ethyl 3-amino-5-[3-chloro-1-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate
CID 57444860
N-[(3-amino-5-fluoro-1,2-benzoxazol-6-yl)methyl]-2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 161193035
3-amino-N-[(2S)-butan-2-yl]-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-5-(3-methylbutan-2-ylamino)-6-oxopyrazin-2-yl]benzamide
CID 142232535

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).