1-cyclohexyl-4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-2-one

C18H28N4OS — CID 16672892

IUPAC1-cyclohexyl-4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-2-one
SMILESCCCSc1ncc(CN2CCN(C3CCCCC3)C(=O)C2)cn1
InChIInChI=1S/C18H28N4OS/c1-2-10-24-18-19-11-15(12-20-18)13-21-8-9-22(17(23)14-21)16-6-4-3-5-7-16/h11-12,16H,2-10,13-14H2,1H3
InChIKeyADBBDZSMZREDJD-UHFFFAOYSA-N
MW348.52 g/mol
LogP2.96
Rot. Bonds6

About 1-cyclohexyl-4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-2-one

1-cyclohexyl-4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-2-one (PubChem CID 16672892) has the molecular formula C18H28N4OS and a molecular weight of 348.52 g/mol. Its IUPAC name is 1-cyclohexyl-4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-2-one.

Molecular Properties

Compound Name1-cyclohexyl-4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-2-one
PubChem CID16672892
Molecular FormulaC18H28N4OS
Molecular Weight348.52 g/mol
Exact Mass348.20
IUPAC Name1-cyclohexyl-4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-2-one
SMILESCCCSc1ncc(CN2CCN(C3CCCCC3)C(=O)C2)cn1
InChIInChI=1S/C18H28N4OS/c1-2-10-24-18-19-11-15(12-20-18)13-21-8-9-22(17(23)14-21)16-6-4-3-5-7-16/h11-12,16H,2-10,13-14H2,1H3
InChIKeyADBBDZSMZREDJD-UHFFFAOYSA-N
XLogP2.96
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-2-one?
The IUPAC name of 1-cyclohexyl-4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-2-one (CID 16672892) is 1-cyclohexyl-4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-2-one.
What is the SMILES notation for 1-cyclohexyl-4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-2-one?
The canonical SMILES for 1-cyclohexyl-4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-2-one is CCCSc1ncc(CN2CCN(C3CCCCC3)C(=O)C2)cn1.
What is the InChIKey of 1-cyclohexyl-4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-2-one?
The InChIKey is ADBBDZSMZREDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4OS/c1-2-10-24-18-19-11-15(12-20-18)13-21-8-9-22(17(23)14-21)16-6-4-3-5-7-16/h11-12,16H,2-10,13-14H2,1H3.
What are the key properties of 1-cyclohexyl-4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-2-one?
1-cyclohexyl-4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-2-one has a molecular weight of 348.52 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-[(2-propylsulfanylpyrimidin-5-yl)methyl]piperazin-2-one is sourced from PubChem (CID 16672892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).