(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

IUPAC(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)
SMILESC=C/[C-]=C(\C=C(\N)C=C)Nc1n[c-]c(CC2=CCCCC2)cn1.CC.[Y].[Y]
InChIInChI=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+;;;
InChIKeyTXRJQESYZQQCJP-DPSBJRLESA-N
MW514.30 g/mol
LogP4.65
Rot. Bonds7

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 CID153343461
Molecular FormulaC21H28N4Y2-2
Molecular Weight514.30 g/mol
Exact Mass514.04
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)
SMILESC=C/[C-]=C(\C=C(\N)C=C)Nc1n[c-]c(CC2=CCCCC2)cn1.CC.[Y].[Y]
InChIInChI=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+;;;
InChIKeyTXRJQESYZQQCJP-DPSBJRLESA-N
XLogP4.65
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.30
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze (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) with MolForge

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Related Compounds

(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
3-N-[5-(cyclohexen-1-yl)-4H-pyrimidin-4-id-2-yl]cyclohexa-1,3-diene-1,3-diamine;ethane;bis(yttrium)
CID 153343448
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 (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).