(2E,4E)-2,5-diamino-4-[6-(methylamino)pyrazin-2-yl]penta-2,4-dienal

C10H13N5O — CID 90261402

IUPAC(2E,4E)-2,5-diamino-4-[6-(methylamino)pyrazin-2-yl]penta-2,4-dienal
SMILESCNc1cncc(C(/C=C(/N)C=O)=C/N)n1
InChIInChI=1S/C10H13N5O/c1-13-10-5-14-4-9(15-10)7(3-11)2-8(12)6-16/h2-6H,11-12H2,1H3,(H,13,15)/b7-3+,8-2+
InChIKeyPJIRZWJKOWBGOI-VPVKMOQPSA-N
MW219.25 g/mol
LogP-0.14
Rot. Bonds4

About (2E,4E)-2,5-diamino-4-[6-(methylamino)pyrazin-2-yl]penta-2,4-dienal

(2E,4E)-2,5-diamino-4-[6-(methylamino)pyrazin-2-yl]penta-2,4-dienal (PubChem CID 90261402) has the molecular formula C10H13N5O and a molecular weight of 219.25 g/mol. Its IUPAC name is (2E,4E)-2,5-diamino-4-[6-(methylamino)pyrazin-2-yl]penta-2,4-dienal.

Molecular Properties

Compound Name(2E,4E)-2,5-diamino-4-[6-(methylamino)pyrazin-2-yl]penta-2,4-dienal
PubChem CID90261402
Molecular FormulaC10H13N5O
Molecular Weight219.25 g/mol
Exact Mass219.11
IUPAC Name(2E,4E)-2,5-diamino-4-[6-(methylamino)pyrazin-2-yl]penta-2,4-dienal
SMILESCNc1cncc(C(/C=C(/N)C=O)=C/N)n1
InChIInChI=1S/C10H13N5O/c1-13-10-5-14-4-9(15-10)7(3-11)2-8(12)6-16/h2-6H,11-12H2,1H3,(H,13,15)/b7-3+,8-2+
InChIKeyPJIRZWJKOWBGOI-VPVKMOQPSA-N
XLogP-0.14
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.25
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2,5-diamino-4-[6-(methylamino)pyrazin-2-yl]penta-2,4-dienal?
The IUPAC name of (2E,4E)-2,5-diamino-4-[6-(methylamino)pyrazin-2-yl]penta-2,4-dienal (CID 90261402) is (2E,4E)-2,5-diamino-4-[6-(methylamino)pyrazin-2-yl]penta-2,4-dienal.
What is the SMILES notation for (2E,4E)-2,5-diamino-4-[6-(methylamino)pyrazin-2-yl]penta-2,4-dienal?
The canonical SMILES for (2E,4E)-2,5-diamino-4-[6-(methylamino)pyrazin-2-yl]penta-2,4-dienal is CNc1cncc(C(/C=C(/N)C=O)=C/N)n1.
What is the InChIKey of (2E,4E)-2,5-diamino-4-[6-(methylamino)pyrazin-2-yl]penta-2,4-dienal?
The InChIKey is PJIRZWJKOWBGOI-VPVKMOQPSA-N. The full InChI is InChI=1S/C10H13N5O/c1-13-10-5-14-4-9(15-10)7(3-11)2-8(12)6-16/h2-6H,11-12H2,1H3,(H,13,15)/b7-3+,8-2+.
What are the key properties of (2E,4E)-2,5-diamino-4-[6-(methylamino)pyrazin-2-yl]penta-2,4-dienal?
(2E,4E)-2,5-diamino-4-[6-(methylamino)pyrazin-2-yl]penta-2,4-dienal has a molecular weight of 219.25 g/mol, XLogP of -0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2,5-diamino-4-[6-(methylamino)pyrazin-2-yl]penta-2,4-dienal is sourced from PubChem (CID 90261402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).