2-(4-chrysen-6-yl-6-cyclopentyloxypyrimidin-2-yl)phenol

C33H26N2O2 — CID 164768553

IUPAC2-(4-chrysen-6-yl-6-cyclopentyloxypyrimidin-2-yl)phenol
SMILESOc1ccccc1-c1nc(OC2CCCC2)cc(-c2cc3c4ccccc4ccc3c3ccccc23)n1
InChIInChI=1S/C33H26N2O2/c36-31-16-8-7-15-27(31)33-34-30(20-32(35-33)37-22-10-2-3-11-22)29-19-28-23-12-4-1-9-21(23)17-18-26(28)24-13-5-6-14-25(24)29/h1,4-9,12-20,22,36H,2-3,10-11H2
InChIKeyGJXJIKLJXFJPQX-UHFFFAOYSA-N
MW482.58 g/mol
LogP8.30
Rot. Bonds4

About 2-(4-chrysen-6-yl-6-cyclopentyloxypyrimidin-2-yl)phenol

2-(4-chrysen-6-yl-6-cyclopentyloxypyrimidin-2-yl)phenol (PubChem CID 164768553) has the molecular formula C33H26N2O2 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-(4-chrysen-6-yl-6-cyclopentyloxypyrimidin-2-yl)phenol.

Molecular Properties

Compound Name2-(4-chrysen-6-yl-6-cyclopentyloxypyrimidin-2-yl)phenol
PubChem CID164768553
Molecular FormulaC33H26N2O2
Molecular Weight482.58 g/mol
Exact Mass482.20
IUPAC Name2-(4-chrysen-6-yl-6-cyclopentyloxypyrimidin-2-yl)phenol
SMILESOc1ccccc1-c1nc(OC2CCCC2)cc(-c2cc3c4ccccc4ccc3c3ccccc23)n1
InChIInChI=1S/C33H26N2O2/c36-31-16-8-7-15-27(31)33-34-30(20-32(35-33)37-22-10-2-3-11-22)29-19-28-23-12-4-1-9-21(23)17-18-26(28)24-13-5-6-14-25(24)29/h1,4-9,12-20,22,36H,2-3,10-11H2
InChIKeyGJXJIKLJXFJPQX-UHFFFAOYSA-N
XLogP8.30
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[4-chrysen-6-yl-6-(2-ethylhexoxy)pyrimidin-2-yl]phenol
CID 164768873
2-(4-anthracen-9-yl-6-cyclopentyloxy-1,3,5-triazin-2-yl)benzene-1,3-diol;2-(4-chrysen-6-yl-6-cyclopentyloxy-1,3,5-triazin-2-yl)benzene-1,3-diol;2-(4-cyclopentyloxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)benzene-1,3-diol;2-(4-cyclopentyloxy-6-pyren-1-yl-1,3,5-triazin-2-yl)benzene-1,3-diol
CID 165013526
2-[4-(4,5,10a,10b-tetrahydropyren-1-yl)-6-cyclopentyloxypyrimidin-2-yl]phenol
CID 146499505
2-(4-anthracen-2-yl-6-propoxypyrimidin-2-yl)phenol;2-(4-anthracen-9-yl-6-propoxypyrimidin-2-yl)phenol;2-(4-chrysen-6-yl-6-propoxypyrimidin-2-yl)phenol;2-(4-phenanthren-9-yl-6-propoxypyrimidin-2-yl)phenol;2-(4-propoxy-6-pyren-1-ylpyrimidin-2-yl)phenol
CID 164954890
4-(4-anthracen-2-yl-6-cyclopentyloxy-1,3,5-triazin-2-yl)benzene-1,3-diol
CID 164768260
6-cyclopentyloxy-2-fluoropyridin-3-ol
CID 125115976
2-(4-cyclopentyloxy-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)benzene-1,3-diol
CID 164768665
2-[4-methoxy-6-(9-phenylnaphtho[2,1-b][1]benzothiol-5-yl)pyrimidin-2-yl]phenol
CID 164768594
9-cyclohexyloxyanthracene
CID 139783427
2-(4-chrysen-6-yl-6-methoxy-1,3,5-triazin-2-yl)benzene-1,3,5-triol
CID 164768650
3-naphthalen-1-yl-1,2-bis(2-naphthalen-1-ylphenyl)chrysene
CID 175811035
4-chloro-6-cycloheptyloxy-2-phenylpyrimidine
CID 115914559

Frequently Asked Questions

What is the IUPAC name of 2-(4-chrysen-6-yl-6-cyclopentyloxypyrimidin-2-yl)phenol?
The IUPAC name of 2-(4-chrysen-6-yl-6-cyclopentyloxypyrimidin-2-yl)phenol (CID 164768553) is 2-(4-chrysen-6-yl-6-cyclopentyloxypyrimidin-2-yl)phenol.
What is the SMILES notation for 2-(4-chrysen-6-yl-6-cyclopentyloxypyrimidin-2-yl)phenol?
The canonical SMILES for 2-(4-chrysen-6-yl-6-cyclopentyloxypyrimidin-2-yl)phenol is Oc1ccccc1-c1nc(OC2CCCC2)cc(-c2cc3c4ccccc4ccc3c3ccccc23)n1.
What is the InChIKey of 2-(4-chrysen-6-yl-6-cyclopentyloxypyrimidin-2-yl)phenol?
The InChIKey is GJXJIKLJXFJPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N2O2/c36-31-16-8-7-15-27(31)33-34-30(20-32(35-33)37-22-10-2-3-11-22)29-19-28-23-12-4-1-9-21(23)17-18-26(28)24-13-5-6-14-25(24)29/h1,4-9,12-20,22,36H,2-3,10-11H2.
What are the key properties of 2-(4-chrysen-6-yl-6-cyclopentyloxypyrimidin-2-yl)phenol?
2-(4-chrysen-6-yl-6-cyclopentyloxypyrimidin-2-yl)phenol has a molecular weight of 482.58 g/mol, XLogP of 8.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chrysen-6-yl-6-cyclopentyloxypyrimidin-2-yl)phenol is sourced from PubChem (CID 164768553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).