[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate

C16H16FN3O3S — CID 5077337

IUPAC[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate
SMILESCc1cc(OC(=O)N(C)C)nc(SCC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C16H16FN3O3S/c1-10-8-14(23-16(22)20(2)3)19-15(18-10)24-9-13(21)11-4-6-12(17)7-5-11/h4-8H,9H2,1-3H3
InChIKeyPSCXFMZJVJHJBU-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.96
Rot. Bonds5

About [2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate

[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate (PubChem CID 5077337) has the molecular formula C16H16FN3O3S and a molecular weight of 349.39 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate
PubChem CID5077337
Molecular FormulaC16H16FN3O3S
Molecular Weight349.39 g/mol
Exact Mass349.09
IUPAC Name[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate
SMILESCc1cc(OC(=O)N(C)C)nc(SCC(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C16H16FN3O3S/c1-10-8-14(23-16(22)20(2)3)19-15(18-10)24-9-13(21)11-4-6-12(17)7-5-11/h4-8H,9H2,1-3H3
InChIKeyPSCXFMZJVJHJBU-UHFFFAOYSA-N
XLogP2.96
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate?
The IUPAC name of [2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate (CID 5077337) is [2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate?
The canonical SMILES for [2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate is Cc1cc(OC(=O)N(C)C)nc(SCC(=O)c2ccc(F)cc2)n1.
What is the InChIKey of [2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate?
The InChIKey is PSCXFMZJVJHJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3S/c1-10-8-14(23-16(22)20(2)3)19-15(18-10)24-9-13(21)11-4-6-12(17)7-5-11/h4-8H,9H2,1-3H3.
What are the key properties of [2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate?
[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate has a molecular weight of 349.39 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 5077337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).