1-[1-ethyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone

C19H23FN4OS — CID 1316596

IUPAC1-[1-ethyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCCn1c(C)c(C(C)=O)c(N2CCN(c3ccc(F)cc3)CC2)nc1=S
InChIInChI=1S/C19H23FN4OS/c1-4-24-13(2)17(14(3)25)18(21-19(24)26)23-11-9-22(10-12-23)16-7-5-15(20)6-8-16/h5-8H,4,9-12H2,1-3H3
InChIKeySRAPOMLXLUOQRF-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.61
Rot. Bonds4

About 1-[1-ethyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone

1-[1-ethyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone (PubChem CID 1316596) has the molecular formula C19H23FN4OS and a molecular weight of 374.49 g/mol. Its IUPAC name is 1-[1-ethyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-ethyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone
PubChem CID1316596
Molecular FormulaC19H23FN4OS
Molecular Weight374.49 g/mol
Exact Mass374.16
IUPAC Name1-[1-ethyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone
SMILESCCn1c(C)c(C(C)=O)c(N2CCN(c3ccc(F)cc3)CC2)nc1=S
InChIInChI=1S/C19H23FN4OS/c1-4-24-13(2)17(14(3)25)18(21-19(24)26)23-11-9-22(10-12-23)16-7-5-15(20)6-8-16/h5-8H,4,9-12H2,1-3H3
InChIKeySRAPOMLXLUOQRF-UHFFFAOYSA-N
XLogP3.61
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-ethyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The IUPAC name of 1-[1-ethyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone (CID 1316596) is 1-[1-ethyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[1-ethyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[1-ethyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone is CCn1c(C)c(C(C)=O)c(N2CCN(c3ccc(F)cc3)CC2)nc1=S.
What is the InChIKey of 1-[1-ethyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
The InChIKey is SRAPOMLXLUOQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4OS/c1-4-24-13(2)17(14(3)25)18(21-19(24)26)23-11-9-22(10-12-23)16-7-5-15(20)6-8-16/h5-8H,4,9-12H2,1-3H3.
What are the key properties of 1-[1-ethyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone?
1-[1-ethyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone has a molecular weight of 374.49 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-ethyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methyl-2-sulfanylidenepyrimidin-5-yl]ethanone is sourced from PubChem (CID 1316596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).