4-[5-(4-phenylbutyl)pyrimidin-2-yl]phenol

C20H20N2O — CID 135841595

IUPAC4-[5-(4-phenylbutyl)pyrimidin-2-yl]phenol
SMILESOc1ccc(-c2ncc(CCCCc3ccccc3)cn2)cc1
InChIInChI=1S/C20H20N2O/c23-19-12-10-18(11-13-19)20-21-14-17(15-22-20)9-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,10-15,23H,4-5,8-9H2
InChIKeyQFKMUFNABNSWNY-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.41
Rot. Bonds6

About 4-[5-(4-phenylbutyl)pyrimidin-2-yl]phenol

4-[5-(4-phenylbutyl)pyrimidin-2-yl]phenol (PubChem CID 135841595) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-[5-(4-phenylbutyl)pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name4-[5-(4-phenylbutyl)pyrimidin-2-yl]phenol
PubChem CID135841595
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name4-[5-(4-phenylbutyl)pyrimidin-2-yl]phenol
SMILESOc1ccc(-c2ncc(CCCCc3ccccc3)cn2)cc1
InChIInChI=1S/C20H20N2O/c23-19-12-10-18(11-13-19)20-21-14-17(15-22-20)9-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,10-15,23H,4-5,8-9H2
InChIKeyQFKMUFNABNSWNY-UHFFFAOYSA-N
XLogP4.41
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(8-phenylmethoxyoctyl)pyrimidin-2-yl]phenol
CID 139657587
4-[4-(5-hexylpyrimidin-2-yl)phenyl]phenol
CID 137177178
4-[5-(4-phenylmethoxypentyl)pyrimidin-2-yl]phenol
CID 139657317
2-(4-methoxyphenyl)-5-(4-phenylbutyl)pyrimidine
CID 23361560
5-hexyl-2-(4-phenylphenyl)pyrimidine
CID 21393178
5-pentadecyl-2-(4-phenylphenyl)pyrimidine
CID 140591488
4-[5-(4-decylphenyl)pyrimidin-2-yl]phenol
CID 135584460
3-(2-phenylpyrimidin-5-yl)propan-1-amine
CID 83886057
4-[5-(5-trimethylsilyloxyhexyl)pyrimidin-2-yl]phenol
CID 139657253
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-phenylbutyl)pyrimidin-2-yl]phenol?
The IUPAC name of 4-[5-(4-phenylbutyl)pyrimidin-2-yl]phenol (CID 135841595) is 4-[5-(4-phenylbutyl)pyrimidin-2-yl]phenol.
What is the SMILES notation for 4-[5-(4-phenylbutyl)pyrimidin-2-yl]phenol?
The canonical SMILES for 4-[5-(4-phenylbutyl)pyrimidin-2-yl]phenol is Oc1ccc(-c2ncc(CCCCc3ccccc3)cn2)cc1.
What is the InChIKey of 4-[5-(4-phenylbutyl)pyrimidin-2-yl]phenol?
The InChIKey is QFKMUFNABNSWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O/c23-19-12-10-18(11-13-19)20-21-14-17(15-22-20)9-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,10-15,23H,4-5,8-9H2.
What are the key properties of 4-[5-(4-phenylbutyl)pyrimidin-2-yl]phenol?
4-[5-(4-phenylbutyl)pyrimidin-2-yl]phenol has a molecular weight of 304.39 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-phenylbutyl)pyrimidin-2-yl]phenol is sourced from PubChem (CID 135841595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).