(3E)-5-N-[5-(cyclohexen-1-ylmethyl)-4H-pyrimidin-4-id-2-yl]octa-1,3,5,7-tetraene-3,5-diamine;ethane;bis(yttrium)

C₂₁H₂₈N₄Y₂-2 — CID 153343461

About (3E)-5-N-[5-(cyclohexen-1-ylmethyl)-4H-pyrimidin-4-id-2-yl]octa-1,3,5,7-tetraene-3,5-diamine;ethane;bis(yttrium)

(3E)-5-N-[5-(cyclohexen-1-ylmethyl)-4H-pyrimidin-4-id-2-yl]octa-1,3,5,7-tetraene-3,5-diamine;ethane;bis(yttrium) (PubChem CID 153343461) has the molecular formula C₂₁H₂₈N₄Y₂-2 and a molecular weight of 514.30 g/mol. Its IUPAC name is (3E)-5-N-[5-(cyclohexen-1-ylmethyl)-4H-pyrimidin-4-id-2-yl]octa-1,3,5,7-tetraene-3,5-diamine;ethane;bis(yttrium).

Molecular Properties

• Compound Name: (3E)-5-N-[5-(cyclohexen-1-ylmethyl)-4H-pyrimidin-4-id-2-yl]octa-1,3,5,7-tetraene-3,5-diamine;ethane;bis(yttrium)
• PubChem CID: 153343461
• Molecular Formula: C₂₁H₂₈N₄Y₂-2
• Molecular Weight: 514.30 g/mol
• Exact Mass: 514.04
• IUPAC Name: (3E)-5-N-[5-(cyclohexen-1-ylmethyl)-4H-pyrimidin-4-id-2-yl]octa-1,3,5,7-tetraene-3,5-diamine;ethane;bis(yttrium)
• SMILES: C=C/[C-]=C(\C=C(\N)C=C)Nc1n[c-]c(CC2=CCCCC2)cn1.CC.[Y].[Y]
• InChI: InChI=1S/C19H22N4.C2H6.2Y/c1-3-8-18(12-17(20)4-2)23-19-21-13-16(14-22-19)11-15-9-6-5-7-10-15;1-2;;/h3-4,9,12-13H,1-2,5-7,10-11,20H2,(H,21,22,23);1-2H3;;/q-2;;;/b17-12+
• InChIKey: TXRJQESYZQQCJP-DPSBJRLESA-N
• XLogP: 4.65
• TPSA: 63.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.30
LogP ≤ 5	4.65
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-5-N-[5-(cyclohexen-1-ylmethyl)-4H-pyrimidin-4-id-2-yl]octa-1,3,5,7-tetraene-3,5-diamine;ethane;bis(yttrium)?

The IUPAC name of (3E)-5-N-[5-(cyclohexen-1-ylmethyl)-4H-pyrimidin-4-id-2-yl]octa-1,3,5,7-tetraene-3,5-diamine;ethane;bis(yttrium) (CID 153343461) is (3E)-5-N-[5-(cyclohexen-1-ylmethyl)-4H-pyrimidin-4-id-2-yl]octa-1,3,5,7-tetraene-3,5-diamine;ethane;bis(yttrium).

What is the SMILES notation for (3E)-5-N-[5-(cyclohexen-1-ylmethyl)-4H-pyrimidin-4-id-2-yl]octa-1,3,5,7-tetraene-3,5-diamine;ethane;bis(yttrium)?

The canonical SMILES for (3E)-5-N-[5-(cyclohexen-1-ylmethyl)-4H-pyrimidin-4-id-2-yl]octa-1,3,5,7-tetraene-3,5-diamine;ethane;bis(yttrium) is C=C/[C-]=C(\C=C(\N)C=C)Nc1n[c-]c(CC2=CCCCC2)cn1.CC.[Y].[Y].

What is the InChIKey of (3E)-5-N-[5-(cyclohexen-1-ylmethyl)-4H-pyrimidin-4-id-2-yl]octa-1,3,5,7-tetraene-3,5-diamine;ethane;bis(yttrium)?

The InChIKey is TXRJQESYZQQCJP-DPSBJRLESA-N. The full InChI is InChI=1S/C19H22N4.C2H6.2Y/c1-3-8-18(12-17(20)4-2)23-19-21-13-16(14-22-19)11-15-9-6-5-7-10-15;1-2;;/h3-4,9,12-13H,1-2,5-7,10-11,20H2,(H,21,22,23);1-2H3;;/q-2;;;/b17-12+;;;.

What are the key properties of (3E)-5-N-[5-(cyclohexen-1-ylmethyl)-4H-pyrimidin-4-id-2-yl]octa-1,3,5,7-tetraene-3,5-diamine;ethane;bis(yttrium)?

(3E)-5-N-[5-(cyclohexen-1-ylmethyl)-4H-pyrimidin-4-id-2-yl]octa-1,3,5,7-tetraene-3,5-diamine;ethane;bis(yttrium) has a molecular weight of 514.30 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-5-N-[5-(cyclohexen-1-ylmethyl)-4H-pyrimidin-4-id-2-yl]octa-1,3,5,7-tetraene-3,5-diamine;ethane;bis(yttrium) is sourced from PubChem (CID 153343461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153343461 — identifiers, structure, computed properties (public domain)

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