4-bromo-1-N-[(5-methylpyrazin-2-yl)methyl]benzene-1,2-diamine

C12H13BrN4 — CID 62845892

IUPAC4-bromo-1-N-[(5-methylpyrazin-2-yl)methyl]benzene-1,2-diamine
SMILESCc1cnc(CNc2ccc(Br)cc2N)cn1
InChIInChI=1S/C12H13BrN4/c1-8-5-16-10(6-15-8)7-17-12-3-2-9(13)4-11(12)14/h2-6,17H,7,14H2,1H3
InChIKeyQTRNIJMIGDBGRT-UHFFFAOYSA-N
MW293.17 g/mol
LogP2.74
Rot. Bonds3

About 4-bromo-1-N-[(5-methylpyrazin-2-yl)methyl]benzene-1,2-diamine

4-bromo-1-N-[(5-methylpyrazin-2-yl)methyl]benzene-1,2-diamine (PubChem CID 62845892) has the molecular formula C12H13BrN4 and a molecular weight of 293.17 g/mol. Its IUPAC name is 4-bromo-1-N-[(5-methylpyrazin-2-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-[(5-methylpyrazin-2-yl)methyl]benzene-1,2-diamine
PubChem CID62845892
Molecular FormulaC12H13BrN4
Molecular Weight293.17 g/mol
Exact Mass292.03
IUPAC Name4-bromo-1-N-[(5-methylpyrazin-2-yl)methyl]benzene-1,2-diamine
SMILESCc1cnc(CNc2ccc(Br)cc2N)cn1
InChIInChI=1S/C12H13BrN4/c1-8-5-16-10(6-15-8)7-17-12-3-2-9(13)4-11(12)14/h2-6,17H,7,14H2,1H3
InChIKeyQTRNIJMIGDBGRT-UHFFFAOYSA-N
XLogP2.74
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.17
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-N-[(5-methylpyrazin-2-yl)methyl]-4-nitrobenzene-1,2-diamine
CID 55122037
4-bromo-2-[(5-methylpyrazin-2-yl)methylamino]benzoic acid
CID 114907355
6-N-[(5-methylpyrazin-2-yl)methyl]quinoline-5,6-diamine
CID 62848085
4-amino-3-[(5-methylpyrazin-2-yl)methylamino]benzenesulfonamide
CID 82900249
4-bromo-1-N-ethylbenzene-1,2-diamine
CID 11816737
2,4-dibromo-N-[(5-methylpyrazin-2-yl)methyl]benzenesulfonamide
CID 62839999
5-N-[(4-bromophenyl)methyl]-3-methylisoquinoline-5,8-diamine
CID 102713014
2-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-2,5-diamine
CID 62846987
6-N-[(5-methylpyrazin-2-yl)methyl]pyridine-2,3,6-triamine
CID 79827777
1-[2-amino-5-[(5-methylpyrazin-2-yl)methylamino]phenyl]ethanone
CID 104612748
2-bromo-4-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide
CID 107277746
4-bromo-1-N-(pyridin-3-ylmethyl)benzene-1,2-diamine
CID 43115534

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-[(5-methylpyrazin-2-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-[(5-methylpyrazin-2-yl)methyl]benzene-1,2-diamine (CID 62845892) is 4-bromo-1-N-[(5-methylpyrazin-2-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-[(5-methylpyrazin-2-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-[(5-methylpyrazin-2-yl)methyl]benzene-1,2-diamine is Cc1cnc(CNc2ccc(Br)cc2N)cn1.
What is the InChIKey of 4-bromo-1-N-[(5-methylpyrazin-2-yl)methyl]benzene-1,2-diamine?
The InChIKey is QTRNIJMIGDBGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4/c1-8-5-16-10(6-15-8)7-17-12-3-2-9(13)4-11(12)14/h2-6,17H,7,14H2,1H3.
What are the key properties of 4-bromo-1-N-[(5-methylpyrazin-2-yl)methyl]benzene-1,2-diamine?
4-bromo-1-N-[(5-methylpyrazin-2-yl)methyl]benzene-1,2-diamine has a molecular weight of 293.17 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-[(5-methylpyrazin-2-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 62845892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).