5-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]pyrimidine

C13H22N4S — CID 86799174

IUPAC5-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]pyrimidine
SMILESCc1cnc(SCCCN2CCN(C)CC2)nc1
InChIInChI=1S/C13H22N4S/c1-12-10-14-13(15-11-12)18-9-3-4-17-7-5-16(2)6-8-17/h10-11H,3-9H2,1-2H3
InChIKeyLTPHNUNSDAAELF-UHFFFAOYSA-N
MW266.41 g/mol
LogP1.51
Rot. Bonds5

About 5-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]pyrimidine

5-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]pyrimidine (PubChem CID 86799174) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 5-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]pyrimidine.

Molecular Properties

Compound Name5-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]pyrimidine
PubChem CID86799174
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name5-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]pyrimidine
SMILESCc1cnc(SCCCN2CCN(C)CC2)nc1
InChIInChI=1S/C13H22N4S/c1-12-10-14-13(15-11-12)18-9-3-4-17-7-5-16(2)6-8-17/h10-11H,3-9H2,1-2H3
InChIKeyLTPHNUNSDAAELF-UHFFFAOYSA-N
XLogP1.51
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 51.51
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 5-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]pyrimidine?
The IUPAC name of 5-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]pyrimidine (CID 86799174) is 5-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]pyrimidine.
What is the SMILES notation for 5-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]pyrimidine?
The canonical SMILES for 5-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]pyrimidine is Cc1cnc(SCCCN2CCN(C)CC2)nc1.
What is the InChIKey of 5-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]pyrimidine?
The InChIKey is LTPHNUNSDAAELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-12-10-14-13(15-11-12)18-9-3-4-17-7-5-16(2)6-8-17/h10-11H,3-9H2,1-2H3.
What are the key properties of 5-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]pyrimidine?
5-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]pyrimidine has a molecular weight of 266.41 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]pyrimidine is sourced from PubChem (CID 86799174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).