3-benzyl-5-(4-nitrophenyl)pyrazin-2-amine

C17H14N4O2 — CID 177417276

IUPAC3-benzyl-5-(4-nitrophenyl)pyrazin-2-amine
SMILESNc1ncc(-c2ccc([N+](=O)[O-])cc2)nc1Cc1ccccc1
InChIInChI=1S/C17H14N4O2/c18-17-15(10-12-4-2-1-3-5-12)20-16(11-19-17)13-6-8-14(9-7-13)21(22)23/h1-9,11H,10H2,(H2,18,19)
InChIKeyDMLBZQDWFFHOHM-UHFFFAOYSA-N
MW306.33 g/mol
LogP3.22
Rot. Bonds4

About 3-benzyl-5-(4-nitrophenyl)pyrazin-2-amine

3-benzyl-5-(4-nitrophenyl)pyrazin-2-amine (PubChem CID 177417276) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 3-benzyl-5-(4-nitrophenyl)pyrazin-2-amine.

Molecular Properties

Compound Name3-benzyl-5-(4-nitrophenyl)pyrazin-2-amine
PubChem CID177417276
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Name3-benzyl-5-(4-nitrophenyl)pyrazin-2-amine
SMILESNc1ncc(-c2ccc([N+](=O)[O-])cc2)nc1Cc1ccccc1
InChIInChI=1S/C17H14N4O2/c18-17-15(10-12-4-2-1-3-5-12)20-16(11-19-17)13-6-8-14(9-7-13)21(22)23/h1-9,11H,10H2,(H2,18,19)
InChIKeyDMLBZQDWFFHOHM-UHFFFAOYSA-N
XLogP3.22
TPSA94.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

3-benzyl-5-(4-methoxyphenyl)pyrazin-2-amine;ethane
CID 153387650
3-benzyl-5-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 10568339
3-benzyl-5-(4-propan-2-yloxyphenyl)pyrazin-2-amine
CID 58567148
4-[4-(5-amino-6-benzylpyrazin-2-yl)phenoxy]butanoic acid
CID 174458677
3-benzyl-5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]pyrazin-2-amine
CID 11486146
4,6-dibenzyl-3-nitropyridine-2,5-diamine
CID 164532342
6-[(4-nitrophenyl)methyl]phenanthridine
CID 154722212
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783
3-(benzenesulfonylmethyl)-5-(4-methylsulfonylphenyl)pyrazin-2-amine
CID 158251208
N-benzyl-5-methyl-4-(4-nitrophenyl)pyrimidin-2-amine
CID 172560950
3-benzyl-5-(4-methoxyphenyl)-2-methylpyrazine
CID 70899886
[2-(4-nitrophenyl)-2-oxoethyl] 4-quinoxalin-2-ylbenzoate
CID 23764902

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(4-nitrophenyl)pyrazin-2-amine?
The IUPAC name of 3-benzyl-5-(4-nitrophenyl)pyrazin-2-amine (CID 177417276) is 3-benzyl-5-(4-nitrophenyl)pyrazin-2-amine.
What is the SMILES notation for 3-benzyl-5-(4-nitrophenyl)pyrazin-2-amine?
The canonical SMILES for 3-benzyl-5-(4-nitrophenyl)pyrazin-2-amine is Nc1ncc(-c2ccc([N+](=O)[O-])cc2)nc1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-(4-nitrophenyl)pyrazin-2-amine?
The InChIKey is DMLBZQDWFFHOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c18-17-15(10-12-4-2-1-3-5-12)20-16(11-19-17)13-6-8-14(9-7-13)21(22)23/h1-9,11H,10H2,(H2,18,19).
What are the key properties of 3-benzyl-5-(4-nitrophenyl)pyrazin-2-amine?
3-benzyl-5-(4-nitrophenyl)pyrazin-2-amine has a molecular weight of 306.33 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(4-nitrophenyl)pyrazin-2-amine is sourced from PubChem (CID 177417276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).