4-benzyl-2-butan-2-ylsulfanyl-5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one

C21H30N4OS — CID 135511201

IUPAC4-benzyl-2-butan-2-ylsulfanyl-5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2ccccc2)c(CN2CCN(C)CC2)c(=O)[nH]1
InChIInChI=1S/C21H30N4OS/c1-4-16(2)27-21-22-19(14-17-8-6-5-7-9-17)18(20(26)23-21)15-25-12-10-24(3)11-13-25/h5-9,16H,4,10-15H2,1-3H3,(H,22,23,26)
InChIKeyIXTSWKUVKBPOIE-UHFFFAOYSA-N
MW386.57 g/mol
LogP3.00
Rot. Bonds7

About 4-benzyl-2-butan-2-ylsulfanyl-5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one

4-benzyl-2-butan-2-ylsulfanyl-5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one (PubChem CID 135511201) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is 4-benzyl-2-butan-2-ylsulfanyl-5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-benzyl-2-butan-2-ylsulfanyl-5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one
PubChem CID135511201
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC Name4-benzyl-2-butan-2-ylsulfanyl-5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2ccccc2)c(CN2CCN(C)CC2)c(=O)[nH]1
InChIInChI=1S/C21H30N4OS/c1-4-16(2)27-21-22-19(14-17-8-6-5-7-9-17)18(20(26)23-21)15-25-12-10-24(3)11-13-25/h5-9,16H,4,10-15H2,1-3H3,(H,22,23,26)
InChIKeyIXTSWKUVKBPOIE-UHFFFAOYSA-N
XLogP3.00
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-butan-2-ylsulfanyl-5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-benzyl-2-butan-2-ylsulfanyl-5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one (CID 135511201) is 4-benzyl-2-butan-2-ylsulfanyl-5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-benzyl-2-butan-2-ylsulfanyl-5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-benzyl-2-butan-2-ylsulfanyl-5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one is CCC(C)Sc1nc(Cc2ccccc2)c(CN2CCN(C)CC2)c(=O)[nH]1.
What is the InChIKey of 4-benzyl-2-butan-2-ylsulfanyl-5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one?
The InChIKey is IXTSWKUVKBPOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-4-16(2)27-21-22-19(14-17-8-6-5-7-9-17)18(20(26)23-21)15-25-12-10-24(3)11-13-25/h5-9,16H,4,10-15H2,1-3H3,(H,22,23,26).
What are the key properties of 4-benzyl-2-butan-2-ylsulfanyl-5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one?
4-benzyl-2-butan-2-ylsulfanyl-5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one has a molecular weight of 386.57 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-butan-2-ylsulfanyl-5-[(4-methylpiperazin-1-yl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135511201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).