[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone

C18H22N4OS — CID 70728935

IUPAC[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
SMILESCSc1ncc(C(=O)N2CCN(c3ccccc3C)CC2C)cn1
InChIInChI=1S/C18H22N4OS/c1-13-6-4-5-7-16(13)21-8-9-22(14(2)12-21)17(23)15-10-19-18(24-3)20-11-15/h4-7,10-11,14H,8-9,12H2,1-3H3
InChIKeyZGGBHZPNXFZNMK-UHFFFAOYSA-N
MW342.47 g/mol
LogP2.86
Rot. Bonds3

About [2-methyl-4-(2-methylphenyl)piperazin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone

[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone (PubChem CID 70728935) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is [2-methyl-4-(2-methylphenyl)piperazin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
PubChem CID70728935
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone
SMILESCSc1ncc(C(=O)N2CCN(c3ccccc3C)CC2C)cn1
InChIInChI=1S/C18H22N4OS/c1-13-6-4-5-7-16(13)21-8-9-22(14(2)12-21)17(23)15-10-19-18(24-3)20-11-15/h4-7,10-11,14H,8-9,12H2,1-3H3
InChIKeyZGGBHZPNXFZNMK-UHFFFAOYSA-N
XLogP2.86
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(2-methylphenyl)piperazin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone?
The IUPAC name of [2-methyl-4-(2-methylphenyl)piperazin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone (CID 70728935) is [2-methyl-4-(2-methylphenyl)piperazin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone.
What is the SMILES notation for [2-methyl-4-(2-methylphenyl)piperazin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone?
The canonical SMILES for [2-methyl-4-(2-methylphenyl)piperazin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone is CSc1ncc(C(=O)N2CCN(c3ccccc3C)CC2C)cn1.
What is the InChIKey of [2-methyl-4-(2-methylphenyl)piperazin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone?
The InChIKey is ZGGBHZPNXFZNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-13-6-4-5-7-16(13)21-8-9-22(14(2)12-21)17(23)15-10-19-18(24-3)20-11-15/h4-7,10-11,14H,8-9,12H2,1-3H3.
What are the key properties of [2-methyl-4-(2-methylphenyl)piperazin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone?
[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone has a molecular weight of 342.47 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(2-methylphenyl)piperazin-1-yl]-(2-methylsulfanylpyrimidin-5-yl)methanone is sourced from PubChem (CID 70728935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).