4-cyclohexa-1,5-dien-1-yl-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-[(E)-5-methyloct-4-en-2-yl]-1,2-dihydropyrimidine

C26H36N2 — CID 167122056

IUPAC4-cyclohexa-1,5-dien-1-yl-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-[(E)-5-methyloct-4-en-2-yl]-1,2-dihydropyrimidine
SMILESC=C/C=C\C(=C/C)C1N=C(C2=CCCC=C2)C=C(C(C)C/C=C(\C)CCC)N1
InChIInChI=1S/C26H36N2/c1-6-9-14-22(8-3)26-27-24(21(5)18-17-20(4)13-7-2)19-25(28-26)23-15-11-10-12-16-23/h6,8-9,11,14-17,19,21,26-27H,1,7,10,12-13,18H2,2-5H3/b14-9-,20-17+,22-8+
InChIKeyZJMAERQQZZRSAZ-OOUQRMAZSA-N
MW376.59 g/mol
LogP6.98
Rot. Bonds9

About 4-cyclohexa-1,5-dien-1-yl-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-[(E)-5-methyloct-4-en-2-yl]-1,2-dihydropyrimidine

4-cyclohexa-1,5-dien-1-yl-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-[(E)-5-methyloct-4-en-2-yl]-1,2-dihydropyrimidine (PubChem CID 167122056) has the molecular formula C26H36N2 and a molecular weight of 376.59 g/mol. Its IUPAC name is 4-cyclohexa-1,5-dien-1-yl-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-[(E)-5-methyloct-4-en-2-yl]-1,2-dihydropyrimidine.

Molecular Properties

Compound Name4-cyclohexa-1,5-dien-1-yl-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-[(E)-5-methyloct-4-en-2-yl]-1,2-dihydropyrimidine
PubChem CID167122056
Molecular FormulaC26H36N2
Molecular Weight376.59 g/mol
Exact Mass376.29
IUPAC Name4-cyclohexa-1,5-dien-1-yl-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-[(E)-5-methyloct-4-en-2-yl]-1,2-dihydropyrimidine
SMILESC=C/C=C\C(=C/C)C1N=C(C2=CCCC=C2)C=C(C(C)C/C=C(\C)CCC)N1
InChIInChI=1S/C26H36N2/c1-6-9-14-22(8-3)26-27-24(21(5)18-17-20(4)13-7-2)19-25(28-26)23-15-11-10-12-16-23/h6,8-9,11,14-17,19,21,26-27H,1,7,10,12-13,18H2,2-5H3/b14-9-,20-17+,22-8+
InChIKeyZJMAERQQZZRSAZ-OOUQRMAZSA-N
XLogP6.98
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.59
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,5-dien-1-yl-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-[(E)-5-methyloct-4-en-2-yl]-1,2-dihydropyrimidine?
The IUPAC name of 4-cyclohexa-1,5-dien-1-yl-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-[(E)-5-methyloct-4-en-2-yl]-1,2-dihydropyrimidine (CID 167122056) is 4-cyclohexa-1,5-dien-1-yl-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-[(E)-5-methyloct-4-en-2-yl]-1,2-dihydropyrimidine.
What is the SMILES notation for 4-cyclohexa-1,5-dien-1-yl-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-[(E)-5-methyloct-4-en-2-yl]-1,2-dihydropyrimidine?
The canonical SMILES for 4-cyclohexa-1,5-dien-1-yl-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-[(E)-5-methyloct-4-en-2-yl]-1,2-dihydropyrimidine is C=C/C=C\C(=C/C)C1N=C(C2=CCCC=C2)C=C(C(C)C/C=C(\C)CCC)N1.
What is the InChIKey of 4-cyclohexa-1,5-dien-1-yl-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-[(E)-5-methyloct-4-en-2-yl]-1,2-dihydropyrimidine?
The InChIKey is ZJMAERQQZZRSAZ-OOUQRMAZSA-N. The full InChI is InChI=1S/C26H36N2/c1-6-9-14-22(8-3)26-27-24(21(5)18-17-20(4)13-7-2)19-25(28-26)23-15-11-10-12-16-23/h6,8-9,11,14-17,19,21,26-27H,1,7,10,12-13,18H2,2-5H3/b14-9-,20-17+,22-8+.
What are the key properties of 4-cyclohexa-1,5-dien-1-yl-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-[(E)-5-methyloct-4-en-2-yl]-1,2-dihydropyrimidine?
4-cyclohexa-1,5-dien-1-yl-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-[(E)-5-methyloct-4-en-2-yl]-1,2-dihydropyrimidine has a molecular weight of 376.59 g/mol, XLogP of 6.98, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,5-dien-1-yl-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-[(E)-5-methyloct-4-en-2-yl]-1,2-dihydropyrimidine is sourced from PubChem (CID 167122056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).