5-[(2-fluorophenyl)methyl]-3,6-dimethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-one

C21H26FN3O2S — CID 42739277

IUPAC5-[(2-fluorophenyl)methyl]-3,6-dimethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-one
SMILESCc1nc(SCC(=O)N2CCC(C)CC2)n(C)c(=O)c1Cc1ccccc1F
InChIInChI=1S/C21H26FN3O2S/c1-14-8-10-25(11-9-14)19(26)13-28-21-23-15(2)17(20(27)24(21)3)12-16-6-4-5-7-18(16)22/h4-7,14H,8-13H2,1-3H3
InChIKeySJQVIXVILHRDSZ-UHFFFAOYSA-N
MW403.52 g/mol
LogP3.17
Rot. Bonds5

About 5-[(2-fluorophenyl)methyl]-3,6-dimethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-one

5-[(2-fluorophenyl)methyl]-3,6-dimethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-one (PubChem CID 42739277) has the molecular formula C21H26FN3O2S and a molecular weight of 403.52 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methyl]-3,6-dimethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-one.

Molecular Properties

Compound Name5-[(2-fluorophenyl)methyl]-3,6-dimethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-one
PubChem CID42739277
Molecular FormulaC21H26FN3O2S
Molecular Weight403.52 g/mol
Exact Mass403.17
IUPAC Name5-[(2-fluorophenyl)methyl]-3,6-dimethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-one
SMILESCc1nc(SCC(=O)N2CCC(C)CC2)n(C)c(=O)c1Cc1ccccc1F
InChIInChI=1S/C21H26FN3O2S/c1-14-8-10-25(11-9-14)19(26)13-28-21-23-15(2)17(20(27)24(21)3)12-16-6-4-5-7-18(16)22/h4-7,14H,8-13H2,1-3H3
InChIKeySJQVIXVILHRDSZ-UHFFFAOYSA-N
XLogP3.17
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)methyl]-3,6-dimethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-one?
The IUPAC name of 5-[(2-fluorophenyl)methyl]-3,6-dimethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-one (CID 42739277) is 5-[(2-fluorophenyl)methyl]-3,6-dimethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-one.
What is the SMILES notation for 5-[(2-fluorophenyl)methyl]-3,6-dimethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-one?
The canonical SMILES for 5-[(2-fluorophenyl)methyl]-3,6-dimethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-one is Cc1nc(SCC(=O)N2CCC(C)CC2)n(C)c(=O)c1Cc1ccccc1F.
What is the InChIKey of 5-[(2-fluorophenyl)methyl]-3,6-dimethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-one?
The InChIKey is SJQVIXVILHRDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2S/c1-14-8-10-25(11-9-14)19(26)13-28-21-23-15(2)17(20(27)24(21)3)12-16-6-4-5-7-18(16)22/h4-7,14H,8-13H2,1-3H3.
What are the key properties of 5-[(2-fluorophenyl)methyl]-3,6-dimethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-one?
5-[(2-fluorophenyl)methyl]-3,6-dimethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-one has a molecular weight of 403.52 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)methyl]-3,6-dimethyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyrimidin-4-one is sourced from PubChem (CID 42739277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).