2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone

C18H23N5OS — CID 38968665

IUPAC2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone
SMILESCc1cc(N)nc(SCC(=O)N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C18H23N5OS/c1-14-11-16(19)21-18(20-14)25-13-17(24)23-9-7-22(8-10-23)12-15-5-3-2-4-6-15/h2-6,11H,7-10,12-13H2,1H3,(H2,19,20,21)
InChIKeyVITCKGBLFPKUFH-UHFFFAOYSA-N
MW357.48 g/mol
LogP1.80
Rot. Bonds5

About 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone

2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone (PubChem CID 38968665) has the molecular formula C18H23N5OS and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone
PubChem CID38968665
Molecular FormulaC18H23N5OS
Molecular Weight357.48 g/mol
Exact Mass357.16
IUPAC Name2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone
SMILESCc1cc(N)nc(SCC(=O)N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C18H23N5OS/c1-14-11-16(19)21-18(20-14)25-13-17(24)23-9-7-22(8-10-23)12-15-5-3-2-4-6-15/h2-6,11H,7-10,12-13H2,1H3,(H2,19,20,21)
InChIKeyVITCKGBLFPKUFH-UHFFFAOYSA-N
XLogP1.80
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone (CID 38968665) is 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone is Cc1cc(N)nc(SCC(=O)N2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone?
The InChIKey is VITCKGBLFPKUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5OS/c1-14-11-16(19)21-18(20-14)25-13-17(24)23-9-7-22(8-10-23)12-15-5-3-2-4-6-15/h2-6,11H,7-10,12-13H2,1H3,(H2,19,20,21).
What are the key properties of 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone?
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone has a molecular weight of 357.48 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone is sourced from PubChem (CID 38968665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).