4-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-5,6-dimethyl-2-methylsulfanylpyrimidine

C16H21FN6S — CID 163348045

IUPAC4-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-5,6-dimethyl-2-methylsulfanylpyrimidine
SMILESCSc1nc(C)c(C)c(N2CCN(c3ncnc(C)c3F)CC2)n1
InChIInChI=1S/C16H21FN6S/c1-10-11(2)20-16(24-4)21-14(10)22-5-7-23(8-6-22)15-13(17)12(3)18-9-19-15/h9H,5-8H2,1-4H3
InChIKeyBMWWZKOWBZBBPB-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.38
Rot. Bonds3

About 4-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-5,6-dimethyl-2-methylsulfanylpyrimidine

4-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-5,6-dimethyl-2-methylsulfanylpyrimidine (PubChem CID 163348045) has the molecular formula C16H21FN6S and a molecular weight of 348.45 g/mol. Its IUPAC name is 4-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-5,6-dimethyl-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-5,6-dimethyl-2-methylsulfanylpyrimidine
PubChem CID163348045
Molecular FormulaC16H21FN6S
Molecular Weight348.45 g/mol
Exact Mass348.15
IUPAC Name4-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-5,6-dimethyl-2-methylsulfanylpyrimidine
SMILESCSc1nc(C)c(C)c(N2CCN(c3ncnc(C)c3F)CC2)n1
InChIInChI=1S/C16H21FN6S/c1-10-11(2)20-16(24-4)21-14(10)22-5-7-23(8-6-22)15-13(17)12(3)18-9-19-15/h9H,5-8H2,1-4H3
InChIKeyBMWWZKOWBZBBPB-UHFFFAOYSA-N
XLogP2.38
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-5,6-dimethyl-2-methylsulfanylpyrimidine with MolForge

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Related Compounds

6-[4-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]-7-methylpurine
CID 163344430
5-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-methyl-1,2,4-thiadiazole
CID 139028556
4-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-6-ethyl-2-methylsulfanylpyrimidine
CID 163343966
4,5-dimethyl-2-methylsulfanyl-6-[4-(2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]pyrimidine
CID 154828952
4-N-[1-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]-4-N,6-N,6-N-trimethylpyrimidine-4,6-diamine
CID 172882310
N-[1-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]-6-methylpyrimidin-4-amine
CID 172881077
2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole
CID 163344643
2-[[4-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 171323648
3-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane
CID 172880433
2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-methylquinoxaline
CID 139027361
1-[1-(5-fluoro-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]ethanol
CID 103990092
1-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]indole
CID 175814165

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-5,6-dimethyl-2-methylsulfanylpyrimidine?
The IUPAC name of 4-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-5,6-dimethyl-2-methylsulfanylpyrimidine (CID 163348045) is 4-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-5,6-dimethyl-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-5,6-dimethyl-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-5,6-dimethyl-2-methylsulfanylpyrimidine is CSc1nc(C)c(C)c(N2CCN(c3ncnc(C)c3F)CC2)n1.
What is the InChIKey of 4-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-5,6-dimethyl-2-methylsulfanylpyrimidine?
The InChIKey is BMWWZKOWBZBBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN6S/c1-10-11(2)20-16(24-4)21-14(10)22-5-7-23(8-6-22)15-13(17)12(3)18-9-19-15/h9H,5-8H2,1-4H3.
What are the key properties of 4-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-5,6-dimethyl-2-methylsulfanylpyrimidine?
4-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-5,6-dimethyl-2-methylsulfanylpyrimidine has a molecular weight of 348.45 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-5,6-dimethyl-2-methylsulfanylpyrimidine is sourced from PubChem (CID 163348045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).