2-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethylsulfanyl]pyrimidine

C21H22N2OS — CID 2199669

IUPAC2-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethylsulfanyl]pyrimidine
SMILESCC(C)(c1ccccc1)c1ccc(OCCSc2ncccn2)cc1
InChIInChI=1S/C21H22N2OS/c1-21(2,17-7-4-3-5-8-17)18-9-11-19(12-10-18)24-15-16-25-20-22-13-6-14-23-20/h3-14H,15-16H2,1-2H3
InChIKeyKSERVSFJYVUTFR-UHFFFAOYSA-N
MW350.49 g/mol
LogP4.97
Rot. Bonds7

About 2-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethylsulfanyl]pyrimidine

2-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethylsulfanyl]pyrimidine (PubChem CID 2199669) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is 2-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethylsulfanyl]pyrimidine
PubChem CID2199669
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name2-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethylsulfanyl]pyrimidine
SMILESCC(C)(c1ccccc1)c1ccc(OCCSc2ncccn2)cc1
InChIInChI=1S/C21H22N2OS/c1-21(2,17-7-4-3-5-8-17)18-9-11-19(12-10-18)24-15-16-25-20-22-13-6-14-23-20/h3-14H,15-16H2,1-2H3
InChIKeyKSERVSFJYVUTFR-UHFFFAOYSA-N
XLogP4.97
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethylsulfanyl]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

2-[2-(4-chlorophenoxy)ethylsulfanyl]pyrimidine
CID 2184843
2-[2-(4-pentan-2-yloxyphenoxy)ethylsulfanyl]pyrimidine
CID 15764881
N-ethyl-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanamine
CID 39291581
2-[2-(3-methylphenoxy)ethylsulfanyl]pyrimidine
CID 47095301
2-(2-phenoxyethylsulfanyl)pyrimidine-4,6-diamine
CID 2291042
1-(2-phenylsulfanylethoxy)-4-(trifluoromethyl)benzene
CID 79403226
2-[4-(4-chlorophenoxy)butylsulfanyl]pyrimidine
CID 2183668
2-[2-(4-chloro-3-ethylphenoxy)ethylsulfanyl]pyrimidine
CID 2199840
N-[2-(4-tert-butylphenoxy)ethyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 9202382
2-[2-(3-bromophenoxy)ethylsulfanyl]pyrimidine
CID 2086774
3-(2-pyrimidin-2-ylsulfanylethoxy)benzonitrile
CID 43290058
6-methyl-2-(2-phenoxyethylsulfanyl)pyrimidin-4-amine
CID 47110969

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethylsulfanyl]pyrimidine?
The IUPAC name of 2-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethylsulfanyl]pyrimidine (CID 2199669) is 2-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethylsulfanyl]pyrimidine?
The canonical SMILES for 2-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethylsulfanyl]pyrimidine is CC(C)(c1ccccc1)c1ccc(OCCSc2ncccn2)cc1.
What is the InChIKey of 2-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethylsulfanyl]pyrimidine?
The InChIKey is KSERVSFJYVUTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-21(2,17-7-4-3-5-8-17)18-9-11-19(12-10-18)24-15-16-25-20-22-13-6-14-23-20/h3-14H,15-16H2,1-2H3.
What are the key properties of 2-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethylsulfanyl]pyrimidine?
2-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethylsulfanyl]pyrimidine has a molecular weight of 350.49 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethylsulfanyl]pyrimidine is sourced from PubChem (CID 2199669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).