3,5-dimethyl-6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one

C13H20N4O4S — CID 91951779

IUPAC3,5-dimethyl-6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one
SMILESCc1c(CC(=O)N2CCN(S(C)(=O)=O)CC2)ncn(C)c1=O
InChIInChI=1S/C13H20N4O4S/c1-10-11(14-9-15(2)13(10)19)8-12(18)16-4-6-17(7-5-16)22(3,20)21/h9H,4-8H2,1-3H3
InChIKeyDMMITCUFOGHKMJ-UHFFFAOYSA-N
MW328.39 g/mol
LogP-1.26
Rot. Bonds3

About 3,5-dimethyl-6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one

3,5-dimethyl-6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one (PubChem CID 91951779) has the molecular formula C13H20N4O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is 3,5-dimethyl-6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one.

Molecular Properties

Compound Name3,5-dimethyl-6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one
PubChem CID91951779
Molecular FormulaC13H20N4O4S
Molecular Weight328.39 g/mol
Exact Mass328.12
IUPAC Name3,5-dimethyl-6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one
SMILESCc1c(CC(=O)N2CCN(S(C)(=O)=O)CC2)ncn(C)c1=O
InChIInChI=1S/C13H20N4O4S/c1-10-11(14-9-15(2)13(10)19)8-12(18)16-4-6-17(7-5-16)22(3,20)21/h9H,4-8H2,1-3H3
InChIKeyDMMITCUFOGHKMJ-UHFFFAOYSA-N
XLogP-1.26
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 5-1.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,5-dimethyl-1,3-thiazol-4-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 91833282
5-methyl-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one
CID 56764428
2-(5-bromothiophen-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 110804583
2-(1,2-dimethylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 110804596
2-[4-(4-methylphenyl)phenoxy]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 31686501
2-(2-aminophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 61026528
2-(2-amino-1,3-thiazol-4-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 62798738
2-(4-ethoxyphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 31688394
1-(4-methylsulfonylpiperazin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 51252178
2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 110804625
1-(4-methylsulfonylpiperazin-1-yl)-2-(4-pyrrol-1-ylphenyl)ethanone
CID 131961363
2-(2,3-dihydro-1H-inden-5-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 110804573

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one?
The IUPAC name of 3,5-dimethyl-6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one (CID 91951779) is 3,5-dimethyl-6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one.
What is the SMILES notation for 3,5-dimethyl-6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one?
The canonical SMILES for 3,5-dimethyl-6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one is Cc1c(CC(=O)N2CCN(S(C)(=O)=O)CC2)ncn(C)c1=O.
What is the InChIKey of 3,5-dimethyl-6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one?
The InChIKey is DMMITCUFOGHKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4S/c1-10-11(14-9-15(2)13(10)19)8-12(18)16-4-6-17(7-5-16)22(3,20)21/h9H,4-8H2,1-3H3.
What are the key properties of 3,5-dimethyl-6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one?
3,5-dimethyl-6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one has a molecular weight of 328.39 g/mol, XLogP of -1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-6-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyrimidin-4-one is sourced from PubChem (CID 91951779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).