(2E)-4-N-[5-(cyclohexen-1-yl)-4H-pyrimidin-4-id-2-yl]hepta-2,4,6-triene-2,4-diamine;ethane;bis(yttrium)

C₁₉H₂₆N₄Y₂-2 — CID 153343443

About (2E)-4-N-[5-(cyclohexen-1-yl)-4H-pyrimidin-4-id-2-yl]hepta-2,4,6-triene-2,4-diamine;ethane;bis(yttrium)

(2E)-4-N-[5-(cyclohexen-1-yl)-4H-pyrimidin-4-id-2-yl]hepta-2,4,6-triene-2,4-diamine;ethane;bis(yttrium) (PubChem CID 153343443) has the molecular formula C₁₉H₂₆N₄Y₂-2 and a molecular weight of 488.26 g/mol. Its IUPAC name is (2E)-4-N-[5-(cyclohexen-1-yl)-4H-pyrimidin-4-id-2-yl]hepta-2,4,6-triene-2,4-diamine;ethane;bis(yttrium).

Molecular Properties

• Compound Name: (2E)-4-N-[5-(cyclohexen-1-yl)-4H-pyrimidin-4-id-2-yl]hepta-2,4,6-triene-2,4-diamine;ethane;bis(yttrium)
• PubChem CID: 153343443
• Molecular Formula: C₁₉H₂₆N₄Y₂-2
• Molecular Weight: 488.26 g/mol
• Exact Mass: 488.03
• IUPAC Name: (2E)-4-N-[5-(cyclohexen-1-yl)-4H-pyrimidin-4-id-2-yl]hepta-2,4,6-triene-2,4-diamine;ethane;bis(yttrium)
• SMILES: C=C/[C-]=C(\C=C(/C)N)Nc1n[c-]c(C2=CCCCC2)cn1.CC.[Y].[Y]
• InChI: InChI=1S/C17H20N4.C2H6.2Y/c1-3-7-16(10-13(2)18)21-17-19-11-15(12-20-17)14-8-5-4-6-9-14;1-2;;/h3,8,10-11H,1,4-6,9,18H2,2H3,(H,19,20,21);1-2H3;;/q-2;;;/b13-10+
• InChIKey: UIUXBVHMESBQAB-SAOBJNJYSA-N
• XLogP: 4.40
• TPSA: 63.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.26
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-4-N-[5-(cyclohexen-1-yl)-4H-pyrimidin-4-id-2-yl]hepta-2,4,6-triene-2,4-diamine;ethane;bis(yttrium)?

The IUPAC name of (2E)-4-N-[5-(cyclohexen-1-yl)-4H-pyrimidin-4-id-2-yl]hepta-2,4,6-triene-2,4-diamine;ethane;bis(yttrium) (CID 153343443) is (2E)-4-N-[5-(cyclohexen-1-yl)-4H-pyrimidin-4-id-2-yl]hepta-2,4,6-triene-2,4-diamine;ethane;bis(yttrium).

What is the SMILES notation for (2E)-4-N-[5-(cyclohexen-1-yl)-4H-pyrimidin-4-id-2-yl]hepta-2,4,6-triene-2,4-diamine;ethane;bis(yttrium)?

The canonical SMILES for (2E)-4-N-[5-(cyclohexen-1-yl)-4H-pyrimidin-4-id-2-yl]hepta-2,4,6-triene-2,4-diamine;ethane;bis(yttrium) is C=C/[C-]=C(\C=C(/C)N)Nc1n[c-]c(C2=CCCCC2)cn1.CC.[Y].[Y].

What is the InChIKey of (2E)-4-N-[5-(cyclohexen-1-yl)-4H-pyrimidin-4-id-2-yl]hepta-2,4,6-triene-2,4-diamine;ethane;bis(yttrium)?

The InChIKey is UIUXBVHMESBQAB-SAOBJNJYSA-N. The full InChI is InChI=1S/C17H20N4.C2H6.2Y/c1-3-7-16(10-13(2)18)21-17-19-11-15(12-20-17)14-8-5-4-6-9-14;1-2;;/h3,8,10-11H,1,4-6,9,18H2,2H3,(H,19,20,21);1-2H3;;/q-2;;;/b13-10+;;;.

What are the key properties of (2E)-4-N-[5-(cyclohexen-1-yl)-4H-pyrimidin-4-id-2-yl]hepta-2,4,6-triene-2,4-diamine;ethane;bis(yttrium)?

(2E)-4-N-[5-(cyclohexen-1-yl)-4H-pyrimidin-4-id-2-yl]hepta-2,4,6-triene-2,4-diamine;ethane;bis(yttrium) has a molecular weight of 488.26 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-4-N-[5-(cyclohexen-1-yl)-4H-pyrimidin-4-id-2-yl]hepta-2,4,6-triene-2,4-diamine;ethane;bis(yttrium) is sourced from PubChem (CID 153343443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153343443 — identifiers, structure, computed properties (public domain)

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