1-(4-benzylpiperazin-4-ium-1-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propan-1-one

C21H29N4OS+ — CID 9041735

IUPAC1-(4-benzylpiperazin-4-ium-1-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propan-1-one
SMILESCSc1nc(C)c(CCC(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)n1
InChIInChI=1S/C21H28N4OS/c1-16-19(17(2)23-21(22-16)27-3)9-10-20(26)25-13-11-24(12-14-25)15-18-7-5-4-6-8-18/h4-8H,9-15H2,1-3H3/p+1
InChIKeyGIOWCMBYYUEFTK-UHFFFAOYSA-O
MW385.56 g/mol
LogP1.68
Rot. Bonds6

About 1-(4-benzylpiperazin-4-ium-1-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propan-1-one

1-(4-benzylpiperazin-4-ium-1-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propan-1-one (PubChem CID 9041735) has the molecular formula C21H29N4OS+ and a molecular weight of 385.56 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-4-ium-1-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-4-ium-1-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propan-1-one
PubChem CID9041735
Molecular FormulaC21H29N4OS+
Molecular Weight385.56 g/mol
Exact Mass385.21
IUPAC Name1-(4-benzylpiperazin-4-ium-1-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propan-1-one
SMILESCSc1nc(C)c(CCC(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)n1
InChIInChI=1S/C21H28N4OS/c1-16-19(17(2)23-21(22-16)27-3)9-10-20(26)25-13-11-24(12-14-25)15-18-7-5-4-6-8-18/h4-8H,9-15H2,1-3H3/p+1
InChIKeyGIOWCMBYYUEFTK-UHFFFAOYSA-O
XLogP1.68
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-4-ium-1-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-4-ium-1-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propan-1-one (CID 9041735) is 1-(4-benzylpiperazin-4-ium-1-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-4-ium-1-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-4-ium-1-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propan-1-one is CSc1nc(C)c(CCC(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)n1.
What is the InChIKey of 1-(4-benzylpiperazin-4-ium-1-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propan-1-one?
The InChIKey is GIOWCMBYYUEFTK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28N4OS/c1-16-19(17(2)23-21(22-16)27-3)9-10-20(26)25-13-11-24(12-14-25)15-18-7-5-4-6-8-18/h4-8H,9-15H2,1-3H3/p+1.
What are the key properties of 1-(4-benzylpiperazin-4-ium-1-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propan-1-one?
1-(4-benzylpiperazin-4-ium-1-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propan-1-one has a molecular weight of 385.56 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-4-ium-1-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propan-1-one is sourced from PubChem (CID 9041735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).