2-cyclohexa-2,4-dien-1-yl-6-methyl-3-nonan-2-yl-4-propyl-4H-pyrimidine

C23H38N2 — CID 166700908

IUPAC2-cyclohexa-2,4-dien-1-yl-6-methyl-3-nonan-2-yl-4-propyl-4H-pyrimidine
SMILESCCCCCCCC(C)N1C(C2C=CC=CC2)=NC(C)=CC1CCC
InChIInChI=1S/C23H38N2/c1-5-7-8-9-11-15-20(4)25-22(14-6-2)18-19(3)24-23(25)21-16-12-10-13-17-21/h10,12-13,16,18,20-22H,5-9,11,14-15,17H2,1-4H3
InChIKeyMTOKZIVWTKIWBT-UHFFFAOYSA-N
MW342.57 g/mol
LogP6.65
Rot. Bonds10

About 2-cyclohexa-2,4-dien-1-yl-6-methyl-3-nonan-2-yl-4-propyl-4H-pyrimidine

2-cyclohexa-2,4-dien-1-yl-6-methyl-3-nonan-2-yl-4-propyl-4H-pyrimidine (PubChem CID 166700908) has the molecular formula C23H38N2 and a molecular weight of 342.57 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-6-methyl-3-nonan-2-yl-4-propyl-4H-pyrimidine.

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-yl-6-methyl-3-nonan-2-yl-4-propyl-4H-pyrimidine
PubChem CID166700908
Molecular FormulaC23H38N2
Molecular Weight342.57 g/mol
Exact Mass342.30
IUPAC Name2-cyclohexa-2,4-dien-1-yl-6-methyl-3-nonan-2-yl-4-propyl-4H-pyrimidine
SMILESCCCCCCCC(C)N1C(C2C=CC=CC2)=NC(C)=CC1CCC
InChIInChI=1S/C23H38N2/c1-5-7-8-9-11-15-20(4)25-22(14-6-2)18-19(3)24-23(25)21-16-12-10-13-17-21/h10,12-13,16,18,20-22H,5-9,11,14-15,17H2,1-4H3
InChIKeyMTOKZIVWTKIWBT-UHFFFAOYSA-N
XLogP6.65
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.57
LogP ≤ 56.65
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-2,4-dien-1-yl-6-methyl-3-nonan-2-yl-4-propyl-4H-pyrimidine?
The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-6-methyl-3-nonan-2-yl-4-propyl-4H-pyrimidine (CID 166700908) is 2-cyclohexa-2,4-dien-1-yl-6-methyl-3-nonan-2-yl-4-propyl-4H-pyrimidine.
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-yl-6-methyl-3-nonan-2-yl-4-propyl-4H-pyrimidine?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-6-methyl-3-nonan-2-yl-4-propyl-4H-pyrimidine is CCCCCCCC(C)N1C(C2C=CC=CC2)=NC(C)=CC1CCC.
What is the InChIKey of 2-cyclohexa-2,4-dien-1-yl-6-methyl-3-nonan-2-yl-4-propyl-4H-pyrimidine?
The InChIKey is MTOKZIVWTKIWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2/c1-5-7-8-9-11-15-20(4)25-22(14-6-2)18-19(3)24-23(25)21-16-12-10-13-17-21/h10,12-13,16,18,20-22H,5-9,11,14-15,17H2,1-4H3.
What are the key properties of 2-cyclohexa-2,4-dien-1-yl-6-methyl-3-nonan-2-yl-4-propyl-4H-pyrimidine?
2-cyclohexa-2,4-dien-1-yl-6-methyl-3-nonan-2-yl-4-propyl-4H-pyrimidine has a molecular weight of 342.57 g/mol, XLogP of 6.65, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,4-dien-1-yl-6-methyl-3-nonan-2-yl-4-propyl-4H-pyrimidine is sourced from PubChem (CID 166700908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).