2-cyclohexa-1,5-dien-1-yl-5-octylpyrimidine

C18H26N2 — CID 18954950

IUPAC2-cyclohexa-1,5-dien-1-yl-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(C2=CCCC=C2)nc1
InChIInChI=1S/C18H26N2/c1-2-3-4-5-6-8-11-16-14-19-18(20-15-16)17-12-9-7-10-13-17/h9,12-15H,2-8,10-11H2,1H3
InChIKeyZMVYPQVXRXGEDF-UHFFFAOYSA-N
MW270.42 g/mol
LogP5.11
Rot. Bonds8

About 2-cyclohexa-1,5-dien-1-yl-5-octylpyrimidine

2-cyclohexa-1,5-dien-1-yl-5-octylpyrimidine (PubChem CID 18954950) has the molecular formula C18H26N2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-5-octylpyrimidine.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-5-octylpyrimidine
PubChem CID18954950
Molecular FormulaC18H26N2
Molecular Weight270.42 g/mol
Exact Mass270.21
IUPAC Name2-cyclohexa-1,5-dien-1-yl-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(C2=CCCC=C2)nc1
InChIInChI=1S/C18H26N2/c1-2-3-4-5-6-8-11-16-14-19-18(20-15-16)17-12-9-7-10-13-17/h9,12-15H,2-8,10-11H2,1H3
InChIKeyZMVYPQVXRXGEDF-UHFFFAOYSA-N
XLogP5.11
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.42
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-5-octylpyrimidine?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-5-octylpyrimidine (CID 18954950) is 2-cyclohexa-1,5-dien-1-yl-5-octylpyrimidine.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-5-octylpyrimidine?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-5-octylpyrimidine is CCCCCCCCc1cnc(C2=CCCC=C2)nc1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-5-octylpyrimidine?
The InChIKey is ZMVYPQVXRXGEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2/c1-2-3-4-5-6-8-11-16-14-19-18(20-15-16)17-12-9-7-10-13-17/h9,12-15H,2-8,10-11H2,1H3.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-5-octylpyrimidine?
2-cyclohexa-1,5-dien-1-yl-5-octylpyrimidine has a molecular weight of 270.42 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-5-octylpyrimidine is sourced from PubChem (CID 18954950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).