2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-[(4-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one

C21H26FN3O3S — CID 42738032

IUPAC2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-[(4-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one
SMILESCc1nc(SCC(=O)N2CC(C)OC(C)C2)n(C)c(=O)c1Cc1ccc(F)cc1
InChIInChI=1S/C21H26FN3O3S/c1-13-10-25(11-14(2)28-13)19(26)12-29-21-23-15(3)18(20(27)24(21)4)9-16-5-7-17(22)8-6-16/h5-8,13-14H,9-12H2,1-4H3
InChIKeyXFTSBOBMOQCPQR-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.55
Rot. Bonds5

About 2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-[(4-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one

2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-[(4-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one (PubChem CID 42738032) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-[(4-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-[(4-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one
PubChem CID42738032
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC Name2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-[(4-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one
SMILESCc1nc(SCC(=O)N2CC(C)OC(C)C2)n(C)c(=O)c1Cc1ccc(F)cc1
InChIInChI=1S/C21H26FN3O3S/c1-13-10-25(11-14(2)28-13)19(26)12-29-21-23-15(3)18(20(27)24(21)4)9-16-5-7-17(22)8-6-16/h5-8,13-14H,9-12H2,1-4H3
InChIKeyXFTSBOBMOQCPQR-UHFFFAOYSA-N
XLogP2.55
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-[(4-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one?
The IUPAC name of 2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-[(4-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one (CID 42738032) is 2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-[(4-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-[(4-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one?
The canonical SMILES for 2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-[(4-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one is Cc1nc(SCC(=O)N2CC(C)OC(C)C2)n(C)c(=O)c1Cc1ccc(F)cc1.
What is the InChIKey of 2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-[(4-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one?
The InChIKey is XFTSBOBMOQCPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-13-10-25(11-14(2)28-13)19(26)12-29-21-23-15(3)18(20(27)24(21)4)9-16-5-7-17(22)8-6-16/h5-8,13-14H,9-12H2,1-4H3.
What are the key properties of 2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-[(4-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one?
2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-[(4-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one has a molecular weight of 419.52 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-5-[(4-fluorophenyl)methyl]-3,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 42738032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).