(5Z,6E)-6-ethylidene-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine

C27H36N4 — CID 144862243

IUPAC(5Z,6E)-6-ethylidene-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine
SMILESC=C/C=C1/CN(/C(C=C)=C/C=C\C)C(N2CCN(/C(C=C)=C/C=C\C)CC2)=N/C1=C/C
InChIInChI=1S/C27H36N4/c1-7-13-16-24(10-4)29-18-20-30(21-19-29)27-28-26(12-6)23(15-9-3)22-31(27)25(11-5)17-14-8-2/h7-17H,3-5,18-22H2,1-2,6H3/b13-7-,14-8-,23-15-,24-16+,25-17+,26-12+
InChIKeyPSZFKLREOXFBOC-MTXJIVNESA-N
MW416.61 g/mol
LogP5.58
Rot. Bonds7

About (5Z,6E)-6-ethylidene-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine

(5Z,6E)-6-ethylidene-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine (PubChem CID 144862243) has the molecular formula C27H36N4 and a molecular weight of 416.61 g/mol. Its IUPAC name is (5Z,6E)-6-ethylidene-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine.

Molecular Properties

Compound Name(5Z,6E)-6-ethylidene-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine
PubChem CID144862243
Molecular FormulaC27H36N4
Molecular Weight416.61 g/mol
Exact Mass416.29
IUPAC Name(5Z,6E)-6-ethylidene-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine
SMILESC=C/C=C1/CN(/C(C=C)=C/C=C\C)C(N2CCN(/C(C=C)=C/C=C\C)CC2)=N/C1=C/C
InChIInChI=1S/C27H36N4/c1-7-13-16-24(10-4)29-18-20-30(21-19-29)27-28-26(12-6)23(15-9-3)22-31(27)25(11-5)17-14-8-2/h7-17H,3-5,18-22H2,1-2,6H3/b13-7-,14-8-,23-15-,24-16+,25-17+,26-12+
InChIKeyPSZFKLREOXFBOC-MTXJIVNESA-N
XLogP5.58
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5Z,6E)-6-ethylidene-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine with MolForge

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Related Compounds

ethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methanamine;methane
CID 144862240
ethane;(5Z,6E)-6-ethylidene-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methane
CID 144862242
ethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methane
CID 144862246
(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine
CID 144862241

Frequently Asked Questions

What is the IUPAC name of (5Z,6E)-6-ethylidene-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine?
The IUPAC name of (5Z,6E)-6-ethylidene-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine (CID 144862243) is (5Z,6E)-6-ethylidene-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine.
What is the SMILES notation for (5Z,6E)-6-ethylidene-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine?
The canonical SMILES for (5Z,6E)-6-ethylidene-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine is C=C/C=C1/CN(/C(C=C)=C/C=C\C)C(N2CCN(/C(C=C)=C/C=C\C)CC2)=N/C1=C/C.
What is the InChIKey of (5Z,6E)-6-ethylidene-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine?
The InChIKey is PSZFKLREOXFBOC-MTXJIVNESA-N. The full InChI is InChI=1S/C27H36N4/c1-7-13-16-24(10-4)29-18-20-30(21-19-29)27-28-26(12-6)23(15-9-3)22-31(27)25(11-5)17-14-8-2/h7-17H,3-5,18-22H2,1-2,6H3/b13-7-,14-8-,23-15-,24-16+,25-17+,26-12+.
What are the key properties of (5Z,6E)-6-ethylidene-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine?
(5Z,6E)-6-ethylidene-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine has a molecular weight of 416.61 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,6E)-6-ethylidene-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine is sourced from PubChem (CID 144862243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).