(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

IUPAC(2E)-4-N-[5-(cyclohexen-1-yl)-4H-pyrimidin-4-id-2-yl]hepta-2,4,6-triene-2,4-diamine;ethane;bis(yttrium)
SMILESC=C/[C-]=C(\C=C(/C)N)Nc1n[c-]c(C2=CCCCC2)cn1.CC.[Y].[Y]
InChIInChI=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+;;;
InChIKeyUIUXBVHMESBQAB-SAOBJNJYSA-N
MW488.26 g/mol
LogP4.40
Rot. Bonds5

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 CID153343443
Molecular FormulaC19H26N4Y2-2
Molecular Weight488.26 g/mol
Exact Mass488.03
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)
SMILESC=C/[C-]=C(\C=C(/C)N)Nc1n[c-]c(C2=CCCCC2)cn1.CC.[Y].[Y]
InChIInChI=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+;;;
InChIKeyUIUXBVHMESBQAB-SAOBJNJYSA-N
XLogP4.40
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.26
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

3-N-[5-(cyclohexen-1-yl)-4H-pyrimidin-4-id-2-yl]cyclohexa-1,3-diene-1,3-diamine;ethane;bis(yttrium)
CID 153343448
(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
2-ethenyl-1-[(4E)-4-ethenylhepta-1,4,6-trien-3-ylidene]-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]guanidine
CID 174358789
2-ethenyl-1-[(3E,4Z)-3-ethylidenehepta-4,6-dien-2-ylidene]-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]guanidine
CID 174360217
1-but-1-en-2-yl-2-[(Z,4Z)-4-ethylidenedec-2-enyl]guanidine
CID 143309212

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).