5-methyl-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one

C12H18N4O4S — CID 56764428

IUPAC5-methyl-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one
SMILESCc1cncn(CC(=O)N2CCN(S(C)(=O)=O)CC2)c1=O
InChIInChI=1S/C12H18N4O4S/c1-10-7-13-9-15(12(10)18)8-11(17)14-3-5-16(6-4-14)21(2,19)20/h7,9H,3-6,8H2,1-2H3
InChIKeyFILHGVNQTMPLLA-UHFFFAOYSA-N
MW314.37 g/mol
LogP-1.34
Rot. Bonds3

About 5-methyl-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one

5-methyl-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one (PubChem CID 56764428) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is 5-methyl-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-methyl-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one
PubChem CID56764428
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name5-methyl-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one
SMILESCc1cncn(CC(=O)N2CCN(S(C)(=O)=O)CC2)c1=O
InChIInChI=1S/C12H18N4O4S/c1-10-7-13-9-15(12(10)18)8-11(17)14-3-5-16(6-4-14)21(2,19)20/h7,9H,3-6,8H2,1-2H3
InChIKeyFILHGVNQTMPLLA-UHFFFAOYSA-N
XLogP-1.34
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 5-1.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-6-phenylthieno[3,2-d]pyrimidin-4-one
CID 55496829
3,5-dimethyl-6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one
CID 91951779
2-[4-(hydroxymethyl)triazol-1-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 62399989
6-(4-fluorophenyl)-2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyridazin-3-one
CID 121051551
2-[4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 108569620
1-(4-methylsulfonylpiperazin-1-yl)-2-piperazin-1-ylethanone
CID 43168616
3-[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 41275065
1-(4-methylsulfonylpiperazin-1-yl)-2-(3-pyrazol-1-ylazetidin-1-yl)ethanone
CID 56802958
5-methyl-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-5-(4-propylphenyl)imidazolidine-2,4-dione
CID 18285720
5,5-dimethyl-1-(4-methylsulfonylpiperazin-1-yl)hexan-1-one
CID 130266325
3-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-6-oxopyrimidin-1-yl]-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]propanamide
CID 91950845
(4-methylsulfonylpiperazin-1-yl)-(3-phenylimidazol-4-yl)methanone
CID 51252246

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one?
The IUPAC name of 5-methyl-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one (CID 56764428) is 5-methyl-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one.
What is the SMILES notation for 5-methyl-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one?
The canonical SMILES for 5-methyl-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one is Cc1cncn(CC(=O)N2CCN(S(C)(=O)=O)CC2)c1=O.
What is the InChIKey of 5-methyl-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one?
The InChIKey is FILHGVNQTMPLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-10-7-13-9-15(12(10)18)8-11(17)14-3-5-16(6-4-14)21(2,19)20/h7,9H,3-6,8H2,1-2H3.
What are the key properties of 5-methyl-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one?
5-methyl-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one has a molecular weight of 314.37 g/mol, XLogP of -1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one is sourced from PubChem (CID 56764428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).