1-ethyl-4-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)piperazin-2-one;hydrochloride

C16H26ClN5O3S — CID 154884750

IUPAC1-ethyl-4-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)piperazin-2-one;hydrochloride
SMILESCCN1CCN(c2ncc(S(C)(=O)=O)c(C3CCCNC3)n2)CC1=O.Cl
InChIInChI=1S/C16H25N5O3S.ClH/c1-3-20-7-8-21(11-14(20)22)16-18-10-13(25(2,23)24)15(19-16)12-5-4-6-17-9-12;/h10,12,17H,3-9,11H2,1-2H3;1H
InChIKeyLZBYNPVTONBZQV-UHFFFAOYSA-N
MW403.94 g/mol
LogP0.44
Rot. Bonds4

About 1-ethyl-4-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)piperazin-2-one;hydrochloride

1-ethyl-4-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)piperazin-2-one;hydrochloride (PubChem CID 154884750) has the molecular formula C16H26ClN5O3S and a molecular weight of 403.94 g/mol. Its IUPAC name is 1-ethyl-4-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)piperazin-2-one;hydrochloride.

Molecular Properties

Compound Name1-ethyl-4-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)piperazin-2-one;hydrochloride
PubChem CID154884750
Molecular FormulaC16H26ClN5O3S
Molecular Weight403.94 g/mol
Exact Mass403.14
IUPAC Name1-ethyl-4-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)piperazin-2-one;hydrochloride
SMILESCCN1CCN(c2ncc(S(C)(=O)=O)c(C3CCCNC3)n2)CC1=O.Cl
InChIInChI=1S/C16H25N5O3S.ClH/c1-3-20-7-8-21(11-14(20)22)16-18-10-13(25(2,23)24)15(19-16)12-5-4-6-17-9-12;/h10,12,17H,3-9,11H2,1-2H3;1H
InChIKeyLZBYNPVTONBZQV-UHFFFAOYSA-N
XLogP0.44
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)piperazin-2-one;hydrochloride?
The IUPAC name of 1-ethyl-4-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)piperazin-2-one;hydrochloride (CID 154884750) is 1-ethyl-4-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)piperazin-2-one;hydrochloride.
What is the SMILES notation for 1-ethyl-4-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)piperazin-2-one;hydrochloride?
The canonical SMILES for 1-ethyl-4-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)piperazin-2-one;hydrochloride is CCN1CCN(c2ncc(S(C)(=O)=O)c(C3CCCNC3)n2)CC1=O.Cl.
What is the InChIKey of 1-ethyl-4-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)piperazin-2-one;hydrochloride?
The InChIKey is LZBYNPVTONBZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3S.ClH/c1-3-20-7-8-21(11-14(20)22)16-18-10-13(25(2,23)24)15(19-16)12-5-4-6-17-9-12;/h10,12,17H,3-9,11H2,1-2H3;1H.
What are the key properties of 1-ethyl-4-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)piperazin-2-one;hydrochloride?
1-ethyl-4-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)piperazin-2-one;hydrochloride has a molecular weight of 403.94 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)piperazin-2-one;hydrochloride is sourced from PubChem (CID 154884750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).