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

C13H14N4O2 — CID 62845590

IUPAC4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline
SMILESCc1ccc(NCc2cnc(C)cn2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O2/c1-9-3-4-12(13(5-9)17(18)19)16-8-11-7-14-10(2)6-15-11/h3-7,16H,8H2,1-2H3
InChIKeyDKIIACLPEIDHQQ-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.61
Rot. Bonds4

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

4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline (PubChem CID 62845590) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline
PubChem CID62845590
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline
SMILESCc1ccc(NCc2cnc(C)cn2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O2/c1-9-3-4-12(13(5-9)17(18)19)16-8-11-7-14-10(2)6-15-11/h3-7,16H,8H2,1-2H3
InChIKeyDKIIACLPEIDHQQ-UHFFFAOYSA-N
XLogP2.61
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.61
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-fluoro-5-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline
CID 103591678
1-N-[(5-methylpyrazin-2-yl)methyl]-4-nitrobenzene-1,2-diamine
CID 55122037
1-N-[(5-methylpyrazin-2-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749266
N-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-4-methyl-2-nitroaniline
CID 133389995
4-methyl-N-[(3-methylimidazol-4-yl)methyl]-2-nitroaniline
CID 66118933
6-N-[(5-methylpyrazin-2-yl)methyl]-3-nitropyridine-2,6-diamine
CID 79816009
N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline
CID 43349332
2-[4-[(4-methyl-2-nitroanilino)methyl]triazol-1-yl]ethanol
CID 66270561
6-N-ethyl-2-N-[(5-methylpyrazin-2-yl)methyl]-3-nitropyridine-2,6-diamine
CID 80804552
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
N-[[4-(2-aminoethyl)phenyl]methyl]-4-methyl-2-nitroaniline
CID 62502846
4-methyl-2-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide
CID 62846688

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline?
The IUPAC name of 4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline (CID 62845590) is 4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline is Cc1ccc(NCc2cnc(C)cn2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline?
The InChIKey is DKIIACLPEIDHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-9-3-4-12(13(5-9)17(18)19)16-8-11-7-14-10(2)6-15-11/h3-7,16H,8H2,1-2H3.
What are the key properties of 4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline?
4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline has a molecular weight of 258.28 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 62845590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).