2-[3-(5-methyl-2-propan-2-ylphenoxy)propylsulfanyl]pyrimidine

C17H22N2OS — CID 2182341

IUPAC2-[3-(5-methyl-2-propan-2-ylphenoxy)propylsulfanyl]pyrimidine
SMILESCc1ccc(C(C)C)c(OCCCSc2ncccn2)c1
InChIInChI=1S/C17H22N2OS/c1-13(2)15-7-6-14(3)12-16(15)20-10-5-11-21-17-18-8-4-9-19-17/h4,6-9,12-13H,5,10-11H2,1-3H3
InChIKeyXMRKDOZVUDTMBQ-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.47
Rot. Bonds7

About 2-[3-(5-methyl-2-propan-2-ylphenoxy)propylsulfanyl]pyrimidine

2-[3-(5-methyl-2-propan-2-ylphenoxy)propylsulfanyl]pyrimidine (PubChem CID 2182341) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-[3-(5-methyl-2-propan-2-ylphenoxy)propylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[3-(5-methyl-2-propan-2-ylphenoxy)propylsulfanyl]pyrimidine
PubChem CID2182341
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name2-[3-(5-methyl-2-propan-2-ylphenoxy)propylsulfanyl]pyrimidine
SMILESCc1ccc(C(C)C)c(OCCCSc2ncccn2)c1
InChIInChI=1S/C17H22N2OS/c1-13(2)15-7-6-14(3)12-16(15)20-10-5-11-21-17-18-8-4-9-19-17/h4,6-9,12-13H,5,10-11H2,1-3H3
InChIKeyXMRKDOZVUDTMBQ-UHFFFAOYSA-N
XLogP4.47
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(5-methyl-2-propan-2-ylphenoxy)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

Related Compounds

4-(5-methyl-2-propan-2-ylphenoxy)butan-2-amine
CID 43118963
3-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine chloride
CID 53347743
butyl-methyl-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]azanium
CID 2581375
3-(5-methyl-2-propan-2-ylphenoxy)-N-prop-2-enylpropan-1-amine
CID 4136006
2-methoxy-N-(2-methoxyethyl)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]ethanamine
CID 5262022
2-methyl-2-(methylamino)-5-(5-methyl-2-propan-2-ylphenoxy)pentan-1-ol
CID 64803488
1-(furan-2-yl)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]ethanamine
CID 62571514
3-methyl-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]butan-1-amine
CID 63506069
2-(5-methyl-2-propan-2-ylphenoxy)-1-phenylethanamine
CID 43100574
1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine
CID 3398296
2-(5-methyl-2-propan-2-ylphenoxy)-N-(thiophen-2-ylmethyl)ethanamine
CID 54798989
1-(2-ethylsulfanylethoxy)-4-methyl-2-propan-2-ylbenzene
CID 151512691

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-methyl-2-propan-2-ylphenoxy)propylsulfanyl]pyrimidine?
The IUPAC name of 2-[3-(5-methyl-2-propan-2-ylphenoxy)propylsulfanyl]pyrimidine (CID 2182341) is 2-[3-(5-methyl-2-propan-2-ylphenoxy)propylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[3-(5-methyl-2-propan-2-ylphenoxy)propylsulfanyl]pyrimidine?
The canonical SMILES for 2-[3-(5-methyl-2-propan-2-ylphenoxy)propylsulfanyl]pyrimidine is Cc1ccc(C(C)C)c(OCCCSc2ncccn2)c1.
What is the InChIKey of 2-[3-(5-methyl-2-propan-2-ylphenoxy)propylsulfanyl]pyrimidine?
The InChIKey is XMRKDOZVUDTMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-13(2)15-7-6-14(3)12-16(15)20-10-5-11-21-17-18-8-4-9-19-17/h4,6-9,12-13H,5,10-11H2,1-3H3.
What are the key properties of 2-[3-(5-methyl-2-propan-2-ylphenoxy)propylsulfanyl]pyrimidine?
2-[3-(5-methyl-2-propan-2-ylphenoxy)propylsulfanyl]pyrimidine has a molecular weight of 302.44 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-methyl-2-propan-2-ylphenoxy)propylsulfanyl]pyrimidine is sourced from PubChem (CID 2182341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).