3-amino-N-butan-2-yl-6-(2-nitrophenyl)pyrazine-2-carboxamide

C15H17N5O3 — CID 122185559

IUPAC3-amino-N-butan-2-yl-6-(2-nitrophenyl)pyrazine-2-carboxamide
SMILESCCC(C)NC(=O)c1nc(-c2ccccc2[N+](=O)[O-])cnc1N
InChIInChI=1S/C15H17N5O3/c1-3-9(2)18-15(21)13-14(16)17-8-11(19-13)10-6-4-5-7-12(10)20(22)23/h4-9H,3H2,1-2H3,(H2,16,17)(H,18,21)
InChIKeyIMSUEMLRFPSOAM-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.16
Rot. Bonds5

About 3-amino-N-butan-2-yl-6-(2-nitrophenyl)pyrazine-2-carboxamide

3-amino-N-butan-2-yl-6-(2-nitrophenyl)pyrazine-2-carboxamide (PubChem CID 122185559) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is 3-amino-N-butan-2-yl-6-(2-nitrophenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-butan-2-yl-6-(2-nitrophenyl)pyrazine-2-carboxamide
PubChem CID122185559
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name3-amino-N-butan-2-yl-6-(2-nitrophenyl)pyrazine-2-carboxamide
SMILESCCC(C)NC(=O)c1nc(-c2ccccc2[N+](=O)[O-])cnc1N
InChIInChI=1S/C15H17N5O3/c1-3-9(2)18-15(21)13-14(16)17-8-11(19-13)10-6-4-5-7-12(10)20(22)23/h4-9H,3H2,1-2H3,(H2,16,17)(H,18,21)
InChIKeyIMSUEMLRFPSOAM-UHFFFAOYSA-N
XLogP2.16
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-butan-2-yl-6-(2-nitrophenyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-butan-2-yl-6-(2-nitrophenyl)pyrazine-2-carboxamide (CID 122185559) is 3-amino-N-butan-2-yl-6-(2-nitrophenyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-butan-2-yl-6-(2-nitrophenyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-butan-2-yl-6-(2-nitrophenyl)pyrazine-2-carboxamide is CCC(C)NC(=O)c1nc(-c2ccccc2[N+](=O)[O-])cnc1N.
What is the InChIKey of 3-amino-N-butan-2-yl-6-(2-nitrophenyl)pyrazine-2-carboxamide?
The InChIKey is IMSUEMLRFPSOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-3-9(2)18-15(21)13-14(16)17-8-11(19-13)10-6-4-5-7-12(10)20(22)23/h4-9H,3H2,1-2H3,(H2,16,17)(H,18,21).
What are the key properties of 3-amino-N-butan-2-yl-6-(2-nitrophenyl)pyrazine-2-carboxamide?
3-amino-N-butan-2-yl-6-(2-nitrophenyl)pyrazine-2-carboxamide has a molecular weight of 315.33 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-butan-2-yl-6-(2-nitrophenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 122185559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).