2-[3-(3-tert-butylphenoxy)propylsulfanyl]pyrimidine

C17H22N2OS — CID 2199975

IUPAC2-[3-(3-tert-butylphenoxy)propylsulfanyl]pyrimidine
SMILESCC(C)(C)c1cccc(OCCCSc2ncccn2)c1
InChIInChI=1S/C17H22N2OS/c1-17(2,3)14-7-4-8-15(13-14)20-11-6-12-21-16-18-9-5-10-19-16/h4-5,7-10,13H,6,11-12H2,1-3H3
InChIKeyKPRWQMMRVOVZEP-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.34
Rot. Bonds6

About 2-[3-(3-tert-butylphenoxy)propylsulfanyl]pyrimidine

2-[3-(3-tert-butylphenoxy)propylsulfanyl]pyrimidine (PubChem CID 2199975) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-[3-(3-tert-butylphenoxy)propylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[3-(3-tert-butylphenoxy)propylsulfanyl]pyrimidine
PubChem CID2199975
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name2-[3-(3-tert-butylphenoxy)propylsulfanyl]pyrimidine
SMILESCC(C)(C)c1cccc(OCCCSc2ncccn2)c1
InChIInChI=1S/C17H22N2OS/c1-17(2,3)14-7-4-8-15(13-14)20-11-6-12-21-16-18-9-5-10-19-16/h4-5,7-10,13H,6,11-12H2,1-3H3
InChIKeyKPRWQMMRVOVZEP-UHFFFAOYSA-N
XLogP4.34
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(3-tert-butylphenoxy)propylsulfanyl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-tert-butylphenoxy)propylsulfanyl]pyrimidine?
The IUPAC name of 2-[3-(3-tert-butylphenoxy)propylsulfanyl]pyrimidine (CID 2199975) is 2-[3-(3-tert-butylphenoxy)propylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[3-(3-tert-butylphenoxy)propylsulfanyl]pyrimidine?
The canonical SMILES for 2-[3-(3-tert-butylphenoxy)propylsulfanyl]pyrimidine is CC(C)(C)c1cccc(OCCCSc2ncccn2)c1.
What is the InChIKey of 2-[3-(3-tert-butylphenoxy)propylsulfanyl]pyrimidine?
The InChIKey is KPRWQMMRVOVZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-17(2,3)14-7-4-8-15(13-14)20-11-6-12-21-16-18-9-5-10-19-16/h4-5,7-10,13H,6,11-12H2,1-3H3.
What are the key properties of 2-[3-(3-tert-butylphenoxy)propylsulfanyl]pyrimidine?
2-[3-(3-tert-butylphenoxy)propylsulfanyl]pyrimidine has a molecular weight of 302.44 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-tert-butylphenoxy)propylsulfanyl]pyrimidine is sourced from PubChem (CID 2199975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).