4-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]-6-methyl-2-propan-2-ylpyrimidine

C20H27FN4S — CID 112798607

IUPAC4-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]-6-methyl-2-propan-2-ylpyrimidine
SMILESCc1cc(N2CCN(CCSc3ccc(F)cc3)CC2)nc(C(C)C)n1
InChIInChI=1S/C20H27FN4S/c1-15(2)20-22-16(3)14-19(23-20)25-10-8-24(9-11-25)12-13-26-18-6-4-17(21)5-7-18/h4-7,14-15H,8-13H2,1-3H3
InChIKeyFQSORZVDDYJENC-UHFFFAOYSA-N
MW374.53 g/mol
LogP3.96
Rot. Bonds6

About 4-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]-6-methyl-2-propan-2-ylpyrimidine

4-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]-6-methyl-2-propan-2-ylpyrimidine (PubChem CID 112798607) has the molecular formula C20H27FN4S and a molecular weight of 374.53 g/mol. Its IUPAC name is 4-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]-6-methyl-2-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]-6-methyl-2-propan-2-ylpyrimidine
PubChem CID112798607
Molecular FormulaC20H27FN4S
Molecular Weight374.53 g/mol
Exact Mass374.19
IUPAC Name4-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]-6-methyl-2-propan-2-ylpyrimidine
SMILESCc1cc(N2CCN(CCSc3ccc(F)cc3)CC2)nc(C(C)C)n1
InChIInChI=1S/C20H27FN4S/c1-15(2)20-22-16(3)14-19(23-20)25-10-8-24(9-11-25)12-13-26-18-6-4-17(21)5-7-18/h4-7,14-15H,8-13H2,1-3H3
InChIKeyFQSORZVDDYJENC-UHFFFAOYSA-N
XLogP3.96
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]-6-methyl-2-propan-2-ylpyrimidine?
The IUPAC name of 4-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]-6-methyl-2-propan-2-ylpyrimidine (CID 112798607) is 4-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]-6-methyl-2-propan-2-ylpyrimidine.
What is the SMILES notation for 4-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]-6-methyl-2-propan-2-ylpyrimidine?
The canonical SMILES for 4-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]-6-methyl-2-propan-2-ylpyrimidine is Cc1cc(N2CCN(CCSc3ccc(F)cc3)CC2)nc(C(C)C)n1.
What is the InChIKey of 4-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]-6-methyl-2-propan-2-ylpyrimidine?
The InChIKey is FQSORZVDDYJENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4S/c1-15(2)20-22-16(3)14-19(23-20)25-10-8-24(9-11-25)12-13-26-18-6-4-17(21)5-7-18/h4-7,14-15H,8-13H2,1-3H3.
What are the key properties of 4-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]-6-methyl-2-propan-2-ylpyrimidine?
4-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]-6-methyl-2-propan-2-ylpyrimidine has a molecular weight of 374.53 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]-6-methyl-2-propan-2-ylpyrimidine is sourced from PubChem (CID 112798607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).