4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol

C28H34N2O — CID 58199964

IUPAC4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol
SMILESOc1ccc(CCCc2nccc(-c3cccc(CCCCC4CCCC4)c3)n2)cc1
InChIInChI=1S/C28H34N2O/c31-26-17-15-23(16-18-26)11-6-14-28-29-20-19-27(30-28)25-13-5-12-24(21-25)10-4-3-9-22-7-1-2-8-22/h5,12-13,15-22,31H,1-4,6-11,14H2
InChIKeyZVCPWFVJCJUGAH-UHFFFAOYSA-N
MW414.59 g/mol
LogP6.93
Rot. Bonds10

About 4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol

4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 58199964) has the molecular formula C28H34N2O and a molecular weight of 414.59 g/mol. Its IUPAC name is 4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

Compound Name4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol
PubChem CID58199964
Molecular FormulaC28H34N2O
Molecular Weight414.59 g/mol
Exact Mass414.27
IUPAC Name4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol
SMILESOc1ccc(CCCc2nccc(-c3cccc(CCCCC4CCCC4)c3)n2)cc1
InChIInChI=1S/C28H34N2O/c31-26-17-15-23(16-18-26)11-6-14-28-29-20-19-27(30-28)25-13-5-12-24(21-25)10-4-3-9-22-7-1-2-8-22/h5,12-13,15-22,31H,1-4,6-11,14H2
InChIKeyZVCPWFVJCJUGAH-UHFFFAOYSA-N
XLogP6.93
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 56.93
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-[3-[4-[3-(piperidin-3-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199828
2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine
CID 58199647
4-[3-[4-[3-[[cyclopentylmethyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 160902421
N-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide
CID 58199931
CID 58199588
CID 58199588
4-[3-[4-[3-[[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199743
N-(2-cyclopentylethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
CID 58199863
2-[3-(4-bromophenyl)propyl]-4-[3-[2-[(3R,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidine
CID 58199725
4-[3-[4-[3-[ethyl(pyridin-3-ylmethyl)amino]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199896
2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199550
N-(3-aminopropyl)-N-[1-[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]ethyl]methanesulfonamide
CID 58199590
N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine
CID 58199734

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol?
The IUPAC name of 4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol (CID 58199964) is 4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol.
What is the SMILES notation for 4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol?
The canonical SMILES for 4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol is Oc1ccc(CCCc2nccc(-c3cccc(CCCCC4CCCC4)c3)n2)cc1.
What is the InChIKey of 4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol?
The InChIKey is ZVCPWFVJCJUGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O/c31-26-17-15-23(16-18-26)11-6-14-28-29-20-19-27(30-28)25-13-5-12-24(21-25)10-4-3-9-22-7-1-2-8-22/h5,12-13,15-22,31H,1-4,6-11,14H2.
What are the key properties of 4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol?
4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 414.59 g/mol, XLogP of 6.93, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 58199964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).