3-methanimidoyl-N-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]pyrazin-2-amine

C13H16N4 — CID 167287464

IUPAC3-methanimidoyl-N-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]pyrazin-2-amine
SMILES[H]/N=C/c1nccnc1NCC(=C)/C=C\C=C/C
InChIInChI=1S/C13H16N4/c1-3-4-5-6-11(2)10-17-13-12(9-14)15-7-8-16-13/h3-9,14H,2,10H2,1H3,(H,16,17)/b4-3-,6-5-,14-9+
InChIKeyNMGWIAICXQUTAD-KXTJGOHOSA-N
MW228.30 g/mol
LogP2.57
Rot. Bonds6

About 3-methanimidoyl-N-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]pyrazin-2-amine

3-methanimidoyl-N-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]pyrazin-2-amine (PubChem CID 167287464) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 3-methanimidoyl-N-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-methanimidoyl-N-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]pyrazin-2-amine
PubChem CID167287464
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name3-methanimidoyl-N-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]pyrazin-2-amine
SMILES[H]/N=C/c1nccnc1NCC(=C)/C=C\C=C/C
InChIInChI=1S/C13H16N4/c1-3-4-5-6-11(2)10-17-13-12(9-14)15-7-8-16-13/h3-9,14H,2,10H2,1H3,(H,16,17)/b4-3-,6-5-,14-9+
InChIKeyNMGWIAICXQUTAD-KXTJGOHOSA-N
XLogP2.57
TPSA61.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methanimidoyl-N-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]pyrazin-2-amine?
The IUPAC name of 3-methanimidoyl-N-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]pyrazin-2-amine (CID 167287464) is 3-methanimidoyl-N-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]pyrazin-2-amine.
What is the SMILES notation for 3-methanimidoyl-N-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]pyrazin-2-amine?
The canonical SMILES for 3-methanimidoyl-N-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]pyrazin-2-amine is [H]/N=C/c1nccnc1NCC(=C)/C=C\C=C/C.
What is the InChIKey of 3-methanimidoyl-N-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]pyrazin-2-amine?
The InChIKey is NMGWIAICXQUTAD-KXTJGOHOSA-N. The full InChI is InChI=1S/C13H16N4/c1-3-4-5-6-11(2)10-17-13-12(9-14)15-7-8-16-13/h3-9,14H,2,10H2,1H3,(H,16,17)/b4-3-,6-5-,14-9+.
What are the key properties of 3-methanimidoyl-N-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]pyrazin-2-amine?
3-methanimidoyl-N-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]pyrazin-2-amine has a molecular weight of 228.30 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methanimidoyl-N-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]pyrazin-2-amine is sourced from PubChem (CID 167287464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).