5-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]pyrazine-2-carboxylic acid

C17H18N4O4 — CID 122054102

IUPAC5-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]pyrazine-2-carboxylic acid
SMILESCCC1Oc2cc(C(C)Nc3cnc(C(=O)O)cn3)ccc2NC1=O
InChIInChI=1S/C17H18N4O4/c1-3-13-16(22)21-11-5-4-10(6-14(11)25-13)9(2)20-15-8-18-12(7-19-15)17(23)24/h4-9,13H,3H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyUPJUHGCBJMKRRX-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.46
Rot. Bonds5

About 5-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]pyrazine-2-carboxylic acid

5-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]pyrazine-2-carboxylic acid (PubChem CID 122054102) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 5-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]pyrazine-2-carboxylic acid
PubChem CID122054102
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name5-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]pyrazine-2-carboxylic acid
SMILESCCC1Oc2cc(C(C)Nc3cnc(C(=O)O)cn3)ccc2NC1=O
InChIInChI=1S/C17H18N4O4/c1-3-13-16(22)21-11-5-4-10(6-14(11)25-13)9(2)20-15-8-18-12(7-19-15)17(23)24/h4-9,13H,3H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyUPJUHGCBJMKRRX-UHFFFAOYSA-N
XLogP2.46
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]pyrazine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119806820
2-ethyl-7-[1-[(4-methoxypyrimidin-2-yl)amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 122143448
3-[[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]methyl]benzoic acid
CID 122032510
2-(4-aminophenyl)-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]acetamide;hydrochloride
CID 119806806
(2S)-2-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-methylpentanamide
CID 119806857
4-amino-N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]butanamide
CID 119336842
5-[1-(3,4-dimethylphenyl)ethylamino]pyrazine-2-carboxylic acid
CID 122047926
N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-4-(methylamino)butanamide
CID 119806809
2-ethoxy-N-[(1R)-1-[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]benzamide
CID 96519992
2-ethoxy-N-[(1R)-1-[(2R)-2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl]ethyl]benzamide
CID 96519991
5-[1-(4-propoxyphenyl)ethylamino]pyrazine-2-carboxylic acid
CID 122053445
N-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119806850

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]pyrazine-2-carboxylic acid (CID 122054102) is 5-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]pyrazine-2-carboxylic acid is CCC1Oc2cc(C(C)Nc3cnc(C(=O)O)cn3)ccc2NC1=O.
What is the InChIKey of 5-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]pyrazine-2-carboxylic acid?
The InChIKey is UPJUHGCBJMKRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-3-13-16(22)21-11-5-4-10(6-14(11)25-13)9(2)20-15-8-18-12(7-19-15)17(23)24/h4-9,13H,3H2,1-2H3,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 5-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]pyrazine-2-carboxylic acid?
5-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]pyrazine-2-carboxylic acid has a molecular weight of 342.36 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122054102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).