4-fluoro-5-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline

C13H13FN4O2 — CID 103591678

IUPAC4-fluoro-5-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline
SMILESCc1cnc(CNc2cc(C)c(F)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C13H13FN4O2/c1-8-3-12(13(18(19)20)4-11(8)14)17-7-10-6-15-9(2)5-16-10/h3-6,17H,7H2,1-2H3
InChIKeyTUQATSFAPBIUMS-UHFFFAOYSA-N
MW276.27 g/mol
LogP2.75
Rot. Bonds4

About 4-fluoro-5-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline

4-fluoro-5-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline (PubChem CID 103591678) has the molecular formula C13H13FN4O2 and a molecular weight of 276.27 g/mol. Its IUPAC name is 4-fluoro-5-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-fluoro-5-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline
PubChem CID103591678
Molecular FormulaC13H13FN4O2
Molecular Weight276.27 g/mol
Exact Mass276.10
IUPAC Name4-fluoro-5-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline
SMILESCc1cnc(CNc2cc(C)c(F)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C13H13FN4O2/c1-8-3-12(13(18(19)20)4-11(8)14)17-7-10-6-15-9(2)5-16-10/h3-6,17H,7H2,1-2H3
InChIKeyTUQATSFAPBIUMS-UHFFFAOYSA-N
XLogP2.75
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 52.75
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

4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline
CID 62845590
1-N-[(5-methylpyrazin-2-yl)methyl]-4-nitrobenzene-1,2-diamine
CID 55122037
4-[(4-fluoro-5-methyl-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
CID 103594222
N'-(4-fluoro-5-methyl-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 103594147
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline
CID 103591846
4-fluoro-5-methyl-2-nitro-N-prop-2-enylaniline
CID 103591656
1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol
CID 103591758
1-N-[(5-methylpyrazin-2-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749266
N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline
CID 106013350
2-(4-fluoro-5-methyl-2-nitroanilino)acetamide
CID 103591433
4-fluoro-5-methyl-2-nitro-N-(5,5,5-trifluoropentyl)aniline
CID 103591828
(4-fluoro-5-methyl-2-nitrophenyl)hydrazine
CID 103591242

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline?
The IUPAC name of 4-fluoro-5-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline (CID 103591678) is 4-fluoro-5-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-fluoro-5-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4-fluoro-5-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline is Cc1cnc(CNc2cc(C)c(F)cc2[N+](=O)[O-])cn1.
What is the InChIKey of 4-fluoro-5-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline?
The InChIKey is TUQATSFAPBIUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2/c1-8-3-12(13(18(19)20)4-11(8)14)17-7-10-6-15-9(2)5-16-10/h3-6,17H,7H2,1-2H3.
What are the key properties of 4-fluoro-5-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline?
4-fluoro-5-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline has a molecular weight of 276.27 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 103591678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).