2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one

C18H23FN4O3S — CID 135892917

IUPAC2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one
SMILESCCS(=O)(=O)N1CCN(Cc2ccc(-c3nc(C)c(F)c(=O)[nH]3)cc2)CC1
InChIInChI=1S/C18H23FN4O3S/c1-3-27(25,26)23-10-8-22(9-11-23)12-14-4-6-15(7-5-14)17-20-13(2)16(19)18(24)21-17/h4-7H,3,8-12H2,1-2H3,(H,20,21,24)
InChIKeyXMYKCHHLIXRYQR-UHFFFAOYSA-N
MW394.47 g/mol
LogP1.35
Rot. Bonds5

About 2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one

2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one (PubChem CID 135892917) has the molecular formula C18H23FN4O3S and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one
PubChem CID135892917
Molecular FormulaC18H23FN4O3S
Molecular Weight394.47 g/mol
Exact Mass394.15
IUPAC Name2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one
SMILESCCS(=O)(=O)N1CCN(Cc2ccc(-c3nc(C)c(F)c(=O)[nH]3)cc2)CC1
InChIInChI=1S/C18H23FN4O3S/c1-3-27(25,26)23-10-8-22(9-11-23)12-14-4-6-15(7-5-14)17-20-13(2)16(19)18(24)21-17/h4-7H,3,8-12H2,1-2H3,(H,20,21,24)
InChIKeyXMYKCHHLIXRYQR-UHFFFAOYSA-N
XLogP1.35
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-[[2-(dimethylsulfamoyl)acetyl]-methyl-amino]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
CID 54682240
N-(4-Carbamimidoyl-benzyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide
CID 9825841
(9S)-9-[2-(dimethylsulfamoyl)-N-methylacetamido]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 54682241
(9R)-9-[2-(dimethylsulfamoyl)-N-methylacetamido]-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 54709832
N-(4-Carbamimidoyl-3-fluoro-benzyl)-2-(6-methyl-2-oxo-3-phenylmethanesulfonylamino-2H-pyridin-1-yl)-acetamide
CID 10277810
5-methyl-2-[4-(piperazin-1-ylmethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4(3H)-one
CID 135996414
2-Phenyl-6-{[4-(prop-2-EN-1-YL)piperazin-1-YL]methyl}-3,4-dihydropyrimidin-4-one
CID 136087951
2-(4-Fluorophenyl)-7-[(3-fluorophenyl)methylsulfonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136666817
N~7~,N~7~-Dimethyl-4-oxo-2-phenyl-4,5,6,8-tetrahydropyrido[3,4-D]pyrimidine-7(1H)-sulfonamide
CID 136052578
6-[(4-Ethylpiperazin-1-YL)methyl]-2-phenyl-3,4-dihydropyrimidin-4-one
CID 136087946
6-[(4-isopropylpiperazino)methyl]-2-phenyl-4(3H)-pyrimidinone
CID 136087947
2-phenyl-4-(thiomorpholin-4-ylmethyl)-1H-pyrimidin-6-one
CID 136193879

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one (CID 135892917) is 2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one is CCS(=O)(=O)N1CCN(Cc2ccc(-c3nc(C)c(F)c(=O)[nH]3)cc2)CC1.
What is the InChIKey of 2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one?
The InChIKey is XMYKCHHLIXRYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O3S/c1-3-27(25,26)23-10-8-22(9-11-23)12-14-4-6-15(7-5-14)17-20-13(2)16(19)18(24)21-17/h4-7H,3,8-12H2,1-2H3,(H,20,21,24).
What are the key properties of 2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one?
2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one has a molecular weight of 394.47 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]-5-fluoro-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135892917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).