5-fluoro-2-[4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]pyrimidine

C16H21FN6S — CID 50978300

IUPAC5-fluoro-2-[4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]pyrimidine
SMILESCCCSc1ncc(CN2CCN(c3ncc(F)cn3)CC2)cn1
InChIInChI=1S/C16H21FN6S/c1-2-7-24-16-20-8-13(9-21-16)12-22-3-5-23(6-4-22)15-18-10-14(17)11-19-15/h8-11H,2-7,12H2,1H3
InChIKeyLPRVJPBWQWPILU-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.23
Rot. Bonds6

About 5-fluoro-2-[4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]pyrimidine

5-fluoro-2-[4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]pyrimidine (PubChem CID 50978300) has the molecular formula C16H21FN6S and a molecular weight of 348.45 g/mol. Its IUPAC name is 5-fluoro-2-[4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-fluoro-2-[4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]pyrimidine
PubChem CID50978300
Molecular FormulaC16H21FN6S
Molecular Weight348.45 g/mol
Exact Mass348.15
IUPAC Name5-fluoro-2-[4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]pyrimidine
SMILESCCCSc1ncc(CN2CCN(c3ncc(F)cn3)CC2)cn1
InChIInChI=1S/C16H21FN6S/c1-2-7-24-16-20-8-13(9-21-16)12-22-3-5-23(6-4-22)15-18-10-14(17)11-19-15/h8-11H,2-7,12H2,1H3
InChIKeyLPRVJPBWQWPILU-UHFFFAOYSA-N
XLogP2.23
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-fluoro-2-[4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]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 5-fluoro-2-[4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 5-fluoro-2-[4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]pyrimidine (CID 50978300) is 5-fluoro-2-[4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 5-fluoro-2-[4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 5-fluoro-2-[4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]pyrimidine is CCCSc1ncc(CN2CCN(c3ncc(F)cn3)CC2)cn1.
What is the InChIKey of 5-fluoro-2-[4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]pyrimidine?
The InChIKey is LPRVJPBWQWPILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN6S/c1-2-7-24-16-20-8-13(9-21-16)12-22-3-5-23(6-4-22)15-18-10-14(17)11-19-15/h8-11H,2-7,12H2,1H3.
What are the key properties of 5-fluoro-2-[4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]pyrimidine?
5-fluoro-2-[4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]pyrimidine has a molecular weight of 348.45 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 50978300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).