2-[4-[1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine

C17H28N4S — CID 45185124

IUPAC2-[4-[1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine
SMILESCSCCCN1CCC(C2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C17H28N4S/c1-22-13-3-9-20-10-4-16(14-20)15-5-11-21(12-6-15)17-18-7-2-8-19-17/h2,7-8,15-16H,3-6,9-14H2,1H3
InChIKeyJGYNUSMFKQYDFB-UHFFFAOYSA-N
MW320.51 g/mol
LogP2.77
Rot. Bonds6

About 2-[4-[1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine

2-[4-[1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine (PubChem CID 45185124) has the molecular formula C17H28N4S and a molecular weight of 320.51 g/mol. Its IUPAC name is 2-[4-[1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine
PubChem CID45185124
Molecular FormulaC17H28N4S
Molecular Weight320.51 g/mol
Exact Mass320.20
IUPAC Name2-[4-[1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine
SMILESCSCCCN1CCC(C2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C17H28N4S/c1-22-13-3-9-20-10-4-16(14-20)15-5-11-21(12-6-15)17-18-7-2-8-19-17/h2,7-8,15-16H,3-6,9-14H2,1H3
InChIKeyJGYNUSMFKQYDFB-UHFFFAOYSA-N
XLogP2.77
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.51
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine (CID 45185124) is 2-[4-[1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine is CSCCCN1CCC(C2CCN(c3ncccn3)CC2)C1.
What is the InChIKey of 2-[4-[1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine?
The InChIKey is JGYNUSMFKQYDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4S/c1-22-13-3-9-20-10-4-16(14-20)15-5-11-21(12-6-15)17-18-7-2-8-19-17/h2,7-8,15-16H,3-6,9-14H2,1H3.
What are the key properties of 2-[4-[1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine?
2-[4-[1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine has a molecular weight of 320.51 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 45185124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).