5-[[4-[[1-(4-methylphenyl)cyclopropyl]methyl]piperazin-1-yl]methyl]-2-methylsulfanylpyrimidine

C21H28N4S — CID 46963032

IUPAC5-[[4-[[1-(4-methylphenyl)cyclopropyl]methyl]piperazin-1-yl]methyl]-2-methylsulfanylpyrimidine
SMILESCSc1ncc(CN2CCN(CC3(c4ccc(C)cc4)CC3)CC2)cn1
InChIInChI=1S/C21H28N4S/c1-17-3-5-19(6-4-17)21(7-8-21)16-25-11-9-24(10-12-25)15-18-13-22-20(26-2)23-14-18/h3-6,13-14H,7-12,15-16H2,1-2H3
InChIKeyZSWLAOBVMJXFPQ-UHFFFAOYSA-N
MW368.55 g/mol
LogP3.36
Rot. Bonds6

About 5-[[4-[[1-(4-methylphenyl)cyclopropyl]methyl]piperazin-1-yl]methyl]-2-methylsulfanylpyrimidine

5-[[4-[[1-(4-methylphenyl)cyclopropyl]methyl]piperazin-1-yl]methyl]-2-methylsulfanylpyrimidine (PubChem CID 46963032) has the molecular formula C21H28N4S and a molecular weight of 368.55 g/mol. Its IUPAC name is 5-[[4-[[1-(4-methylphenyl)cyclopropyl]methyl]piperazin-1-yl]methyl]-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name5-[[4-[[1-(4-methylphenyl)cyclopropyl]methyl]piperazin-1-yl]methyl]-2-methylsulfanylpyrimidine
PubChem CID46963032
Molecular FormulaC21H28N4S
Molecular Weight368.55 g/mol
Exact Mass368.20
IUPAC Name5-[[4-[[1-(4-methylphenyl)cyclopropyl]methyl]piperazin-1-yl]methyl]-2-methylsulfanylpyrimidine
SMILESCSc1ncc(CN2CCN(CC3(c4ccc(C)cc4)CC3)CC2)cn1
InChIInChI=1S/C21H28N4S/c1-17-3-5-19(6-4-17)21(7-8-21)16-25-11-9-24(10-12-25)15-18-13-22-20(26-2)23-14-18/h3-6,13-14H,7-12,15-16H2,1-2H3
InChIKeyZSWLAOBVMJXFPQ-UHFFFAOYSA-N
XLogP3.36
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[1-(4-methylphenyl)cyclopropyl]methyl]piperazin-1-yl]methyl]-2-methylsulfanylpyrimidine?
The IUPAC name of 5-[[4-[[1-(4-methylphenyl)cyclopropyl]methyl]piperazin-1-yl]methyl]-2-methylsulfanylpyrimidine (CID 46963032) is 5-[[4-[[1-(4-methylphenyl)cyclopropyl]methyl]piperazin-1-yl]methyl]-2-methylsulfanylpyrimidine.
What is the SMILES notation for 5-[[4-[[1-(4-methylphenyl)cyclopropyl]methyl]piperazin-1-yl]methyl]-2-methylsulfanylpyrimidine?
The canonical SMILES for 5-[[4-[[1-(4-methylphenyl)cyclopropyl]methyl]piperazin-1-yl]methyl]-2-methylsulfanylpyrimidine is CSc1ncc(CN2CCN(CC3(c4ccc(C)cc4)CC3)CC2)cn1.
What is the InChIKey of 5-[[4-[[1-(4-methylphenyl)cyclopropyl]methyl]piperazin-1-yl]methyl]-2-methylsulfanylpyrimidine?
The InChIKey is ZSWLAOBVMJXFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4S/c1-17-3-5-19(6-4-17)21(7-8-21)16-25-11-9-24(10-12-25)15-18-13-22-20(26-2)23-14-18/h3-6,13-14H,7-12,15-16H2,1-2H3.
What are the key properties of 5-[[4-[[1-(4-methylphenyl)cyclopropyl]methyl]piperazin-1-yl]methyl]-2-methylsulfanylpyrimidine?
5-[[4-[[1-(4-methylphenyl)cyclopropyl]methyl]piperazin-1-yl]methyl]-2-methylsulfanylpyrimidine has a molecular weight of 368.55 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[1-(4-methylphenyl)cyclopropyl]methyl]piperazin-1-yl]methyl]-2-methylsulfanylpyrimidine is sourced from PubChem (CID 46963032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).