1-[2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione

C13H20N4O3 — CID 124590048

IUPAC1-[2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione
SMILESC[C@H]1CN(C(=O)Cn2ccc(=O)n(C)c2=O)C[C@H](C)N1
InChIInChI=1S/C13H20N4O3/c1-9-6-17(7-10(2)14-9)12(19)8-16-5-4-11(18)15(3)13(16)20/h4-5,9-10,14H,6-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyXQITXDQBHLYJHW-UWVGGRQHSA-N
MW280.33 g/mol
LogP-1.24
Rot. Bonds2

About 1-[2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione

1-[2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione (PubChem CID 124590048) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-[2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione
PubChem CID124590048
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name1-[2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione
SMILESC[C@H]1CN(C(=O)Cn2ccc(=O)n(C)c2=O)C[C@H](C)N1
InChIInChI=1S/C13H20N4O3/c1-9-6-17(7-10(2)14-9)12(19)8-16-5-4-11(18)15(3)13(16)20/h4-5,9-10,14H,6-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyXQITXDQBHLYJHW-UWVGGRQHSA-N
XLogP-1.24
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-1.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

1-[2-(3,5-dimethylpiperazin-1-yl)-2-oxoethyl]-3-methylpyrimidine-2,4-dione;hydrochloride
CID 119564572
3-methyl-1-[2-[(3S)-3-methylpiperazin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 124591308
1-[2-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione
CID 97024370
1-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]-3-methylpyrimidine-2,4-dione
CID 62917794
3-methyl-1-[2-[3-(methylamino)piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 119491896
3-methyl-1-[2-(2-methyl-3,5-dioxopiperazin-1-yl)-2-oxoethyl]pyrimidine-2,4-dione
CID 66062333
1-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione;hydrochloride
CID 119647142
3-methyl-1-[2-[(3R)-3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 95779140
1-[2-[(2R,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione
CID 124692158
3-methyl-1-[2-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 95606427
3-methyl-1-[2-(3-methyl-2-propylpiperidin-1-yl)-2-oxoethyl]pyrimidine-2,4-dione
CID 71870607
1-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione;hydrochloride
CID 119468653

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione (CID 124590048) is 1-[2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione is C[C@H]1CN(C(=O)Cn2ccc(=O)n(C)c2=O)C[C@H](C)N1.
What is the InChIKey of 1-[2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione?
The InChIKey is XQITXDQBHLYJHW-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-9-6-17(7-10(2)14-9)12(19)8-16-5-4-11(18)15(3)13(16)20/h4-5,9-10,14H,6-8H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of 1-[2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione?
1-[2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione has a molecular weight of 280.33 g/mol, XLogP of -1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]-3-methylpyrimidine-2,4-dione is sourced from PubChem (CID 124590048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).