2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]pyrimidine

C23H36N4 — CID 6446876

IUPAC2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]pyrimidine
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H36N4/c1-20(2)8-5-9-21(3)10-6-11-22(4)12-15-26-16-18-27(19-17-26)23-24-13-7-14-25-23/h7-8,10,12-14H,5-6,9,11,15-19H2,1-4H3/b21-10+,22-12+
InChIKeyZXAITSKBYKBVRJ-KZVLYIKRSA-N
MW368.57 g/mol
LogP5.02
Rot. Bonds9

About 2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]pyrimidine

2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]pyrimidine (PubChem CID 6446876) has the molecular formula C23H36N4 and a molecular weight of 368.57 g/mol. Its IUPAC name is 2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]pyrimidine
PubChem CID6446876
Molecular FormulaC23H36N4
Molecular Weight368.57 g/mol
Exact Mass368.29
IUPAC Name2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]pyrimidine
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H36N4/c1-20(2)8-5-9-21(3)10-6-11-22(4)12-15-26-16-18-27(19-17-26)23-24-13-7-14-25-23/h7-8,10,12-14H,5-6,9,11,15-19H2,1-4H3/b21-10+,22-12+
InChIKeyZXAITSKBYKBVRJ-KZVLYIKRSA-N
XLogP5.02
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.57
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]pyrimidine (CID 6446876) is 2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]pyrimidine is CC(C)=CCC/C(C)=C/CC/C(C)=C/CN1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]pyrimidine?
The InChIKey is ZXAITSKBYKBVRJ-KZVLYIKRSA-N. The full InChI is InChI=1S/C23H36N4/c1-20(2)8-5-9-21(3)10-6-11-22(4)12-15-26-16-18-27(19-17-26)23-24-13-7-14-25-23/h7-8,10,12-14H,5-6,9,11,15-19H2,1-4H3/b21-10+,22-12+.
What are the key properties of 2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]pyrimidine?
2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]pyrimidine has a molecular weight of 368.57 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 6446876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).