2-(4-methoxyphenyl)-5-(4-phenylbutyl)pyrimidine

C21H22N2O — CID 23361560

IUPAC2-(4-methoxyphenyl)-5-(4-phenylbutyl)pyrimidine
SMILESCOc1ccc(-c2ncc(CCCCc3ccccc3)cn2)cc1
InChIInChI=1S/C21H22N2O/c1-24-20-13-11-19(12-14-20)21-22-15-18(16-23-21)10-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,11-16H,5-6,9-10H2,1H3
InChIKeyDZTLDJHBEHHCHM-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.72
Rot. Bonds7

About 2-(4-methoxyphenyl)-5-(4-phenylbutyl)pyrimidine

2-(4-methoxyphenyl)-5-(4-phenylbutyl)pyrimidine (PubChem CID 23361560) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-(4-phenylbutyl)pyrimidine.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-(4-phenylbutyl)pyrimidine
PubChem CID23361560
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name2-(4-methoxyphenyl)-5-(4-phenylbutyl)pyrimidine
SMILESCOc1ccc(-c2ncc(CCCCc3ccccc3)cn2)cc1
InChIInChI=1S/C21H22N2O/c1-24-20-13-11-19(12-14-20)21-22-15-18(16-23-21)10-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,11-16H,5-6,9-10H2,1H3
InChIKeyDZTLDJHBEHHCHM-UHFFFAOYSA-N
XLogP4.72
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-methoxyphenyl)-5-(4-phenylbutyl)pyrimidine 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

1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
4-[5-(4-phenylbutyl)pyrimidin-2-yl]phenol
CID 135841595
5-dodecyl-2-[4-[7-[4-(4-methoxyphenyl)phenoxy]heptoxy]phenyl]pyrimidine
CID 101389070
2-[4-[(4-methoxyphenyl)methoxy]phenyl]-5-pentylpyrimidine
CID 21288727
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
5-(chloromethyl)-2-(4-methoxyphenyl)pyrimidine
CID 62756442
5-pentadecyl-2-(4-phenylphenyl)pyrimidine
CID 140591488
5-hexyl-2-(4-phenylphenyl)pyrimidine
CID 21393178
4-[3-[2-(4-methoxyphenyl)pyrimidin-5-yl]propyl]morpholine
CID 170871376
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
5-hexyl-2-[4-[(4-pentylphenyl)methoxy]phenyl]pyrimidine
CID 14047581

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-(4-phenylbutyl)pyrimidine?
The IUPAC name of 2-(4-methoxyphenyl)-5-(4-phenylbutyl)pyrimidine (CID 23361560) is 2-(4-methoxyphenyl)-5-(4-phenylbutyl)pyrimidine.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-(4-phenylbutyl)pyrimidine?
The canonical SMILES for 2-(4-methoxyphenyl)-5-(4-phenylbutyl)pyrimidine is COc1ccc(-c2ncc(CCCCc3ccccc3)cn2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-(4-phenylbutyl)pyrimidine?
The InChIKey is DZTLDJHBEHHCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O/c1-24-20-13-11-19(12-14-20)21-22-15-18(16-23-21)10-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,11-16H,5-6,9-10H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-5-(4-phenylbutyl)pyrimidine?
2-(4-methoxyphenyl)-5-(4-phenylbutyl)pyrimidine has a molecular weight of 318.42 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-(4-phenylbutyl)pyrimidine is sourced from PubChem (CID 23361560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).