6-[(2E,4E)-5-chloro-6-methylhepta-2,4,6-trien-3-yl]pyrazin-2-amine

C12H14ClN3 — CID 118970084

IUPAC6-[(2E,4E)-5-chloro-6-methylhepta-2,4,6-trien-3-yl]pyrazin-2-amine
SMILESC=C(C)/C(Cl)=C\C(=C/C)c1cncc(N)n1
InChIInChI=1S/C12H14ClN3/c1-4-9(5-10(13)8(2)3)11-6-15-7-12(14)16-11/h4-7H,2H2,1,3H3,(H2,14,16)/b9-4+,10-5+
InChIKeyWNDUNPNBQPMOFU-LUZURFALSA-N
MW235.72 g/mol
LogP3.16
Rot. Bonds3

About 6-[(2E,4E)-5-chloro-6-methylhepta-2,4,6-trien-3-yl]pyrazin-2-amine

6-[(2E,4E)-5-chloro-6-methylhepta-2,4,6-trien-3-yl]pyrazin-2-amine (PubChem CID 118970084) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 6-[(2E,4E)-5-chloro-6-methylhepta-2,4,6-trien-3-yl]pyrazin-2-amine.

Molecular Properties

Compound Name6-[(2E,4E)-5-chloro-6-methylhepta-2,4,6-trien-3-yl]pyrazin-2-amine
PubChem CID118970084
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name6-[(2E,4E)-5-chloro-6-methylhepta-2,4,6-trien-3-yl]pyrazin-2-amine
SMILESC=C(C)/C(Cl)=C\C(=C/C)c1cncc(N)n1
InChIInChI=1S/C12H14ClN3/c1-4-9(5-10(13)8(2)3)11-6-15-7-12(14)16-11/h4-7H,2H2,1,3H3,(H2,14,16)/b9-4+,10-5+
InChIKeyWNDUNPNBQPMOFU-LUZURFALSA-N
XLogP3.16
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2E,4E)-5-chloro-6-methylhepta-2,4,6-trien-3-yl]pyrazin-2-amine?
The IUPAC name of 6-[(2E,4E)-5-chloro-6-methylhepta-2,4,6-trien-3-yl]pyrazin-2-amine (CID 118970084) is 6-[(2E,4E)-5-chloro-6-methylhepta-2,4,6-trien-3-yl]pyrazin-2-amine.
What is the SMILES notation for 6-[(2E,4E)-5-chloro-6-methylhepta-2,4,6-trien-3-yl]pyrazin-2-amine?
The canonical SMILES for 6-[(2E,4E)-5-chloro-6-methylhepta-2,4,6-trien-3-yl]pyrazin-2-amine is C=C(C)/C(Cl)=C\C(=C/C)c1cncc(N)n1.
What is the InChIKey of 6-[(2E,4E)-5-chloro-6-methylhepta-2,4,6-trien-3-yl]pyrazin-2-amine?
The InChIKey is WNDUNPNBQPMOFU-LUZURFALSA-N. The full InChI is InChI=1S/C12H14ClN3/c1-4-9(5-10(13)8(2)3)11-6-15-7-12(14)16-11/h4-7H,2H2,1,3H3,(H2,14,16)/b9-4+,10-5+.
What are the key properties of 6-[(2E,4E)-5-chloro-6-methylhepta-2,4,6-trien-3-yl]pyrazin-2-amine?
6-[(2E,4E)-5-chloro-6-methylhepta-2,4,6-trien-3-yl]pyrazin-2-amine has a molecular weight of 235.72 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E,4E)-5-chloro-6-methylhepta-2,4,6-trien-3-yl]pyrazin-2-amine is sourced from PubChem (CID 118970084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).