2-[4-(3,3-dimethylheptoxy)phenyl]-5-octylpyrimidine

C27H42N2O — CID 67902868

IUPAC2-[4-(3,3-dimethylheptoxy)phenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(OCCC(C)(C)CCCC)cc2)nc1
InChIInChI=1S/C27H42N2O/c1-5-7-9-10-11-12-13-23-21-28-26(29-22-23)24-14-16-25(17-15-24)30-20-19-27(3,4)18-8-6-2/h14-17,21-22H,5-13,18-20H2,1-4H3
InChIKeyOCLZWCRIDOYWDY-UHFFFAOYSA-N
MW410.65 g/mol
LogP8.03
Rot. Bonds15

About 2-[4-(3,3-dimethylheptoxy)phenyl]-5-octylpyrimidine

2-[4-(3,3-dimethylheptoxy)phenyl]-5-octylpyrimidine (PubChem CID 67902868) has the molecular formula C27H42N2O and a molecular weight of 410.65 g/mol. Its IUPAC name is 2-[4-(3,3-dimethylheptoxy)phenyl]-5-octylpyrimidine.

Molecular Properties

Compound Name2-[4-(3,3-dimethylheptoxy)phenyl]-5-octylpyrimidine
PubChem CID67902868
Molecular FormulaC27H42N2O
Molecular Weight410.65 g/mol
Exact Mass410.33
IUPAC Name2-[4-(3,3-dimethylheptoxy)phenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(OCCC(C)(C)CCCC)cc2)nc1
InChIInChI=1S/C27H42N2O/c1-5-7-9-10-11-12-13-23-21-28-26(29-22-23)24-14-16-25(17-15-24)30-20-19-27(3,4)18-8-6-2/h14-17,21-22H,5-13,18-20H2,1-4H3
InChIKeyOCLZWCRIDOYWDY-UHFFFAOYSA-N
XLogP8.03
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(3,3-dimethylheptoxy)phenyl]-5-octylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133
2-(4-butoxyphenyl)-5-octylpyrimidine;trifluoroborane;fluoride
CID 158372966
5-decyl-2-[4-(2-methoxyethoxy)phenyl]pyrimidine
CID 19891536
2-[4-[(4-hexoxyphenyl)methoxy]phenyl]-5-nonylpyrimidine
CID 21288728
5-decyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine;5-nonyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine
CID 161112053
5-dodecyl-2-[4-[7-[4-(4-methoxyphenyl)phenoxy]heptoxy]phenyl]pyrimidine
CID 101389070
5-octyl-2-[4-[6-[3-[6-[4-(5-octylpyrimidin-2-yl)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]pyrimidine
CID 101382006
5-pentyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine
CID 19891615
2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
CID 19739016
2-[4-(6-cyclopropylhexoxy)phenyl]-5-decylpyrimidine
CID 14474593

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-dimethylheptoxy)phenyl]-5-octylpyrimidine?
The IUPAC name of 2-[4-(3,3-dimethylheptoxy)phenyl]-5-octylpyrimidine (CID 67902868) is 2-[4-(3,3-dimethylheptoxy)phenyl]-5-octylpyrimidine.
What is the SMILES notation for 2-[4-(3,3-dimethylheptoxy)phenyl]-5-octylpyrimidine?
The canonical SMILES for 2-[4-(3,3-dimethylheptoxy)phenyl]-5-octylpyrimidine is CCCCCCCCc1cnc(-c2ccc(OCCC(C)(C)CCCC)cc2)nc1.
What is the InChIKey of 2-[4-(3,3-dimethylheptoxy)phenyl]-5-octylpyrimidine?
The InChIKey is OCLZWCRIDOYWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O/c1-5-7-9-10-11-12-13-23-21-28-26(29-22-23)24-14-16-25(17-15-24)30-20-19-27(3,4)18-8-6-2/h14-17,21-22H,5-13,18-20H2,1-4H3.
What are the key properties of 2-[4-(3,3-dimethylheptoxy)phenyl]-5-octylpyrimidine?
2-[4-(3,3-dimethylheptoxy)phenyl]-5-octylpyrimidine has a molecular weight of 410.65 g/mol, XLogP of 8.03, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-dimethylheptoxy)phenyl]-5-octylpyrimidine is sourced from PubChem (CID 67902868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).