2-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

C16H26N4O3S — CID 169040475

IUPAC2-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N2CCN(CCOC)CC2)n1
InChIInChI=1S/C16H26N4O3S/c1-3-4-13-11-14(21)18-16(17-13)24-12-15(22)20-7-5-19(6-8-20)9-10-23-2/h11H,3-10,12H2,1-2H3,(H,17,18,21)
InChIKeyXVZIWBFPJGYLLC-UHFFFAOYSA-N
MW354.48 g/mol
LogP0.61
Rot. Bonds8

About 2-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

2-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 169040475) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID169040475
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC Name2-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N2CCN(CCOC)CC2)n1
InChIInChI=1S/C16H26N4O3S/c1-3-4-13-11-14(21)18-16(17-13)24-12-15(22)20-7-5-19(6-8-20)9-10-23-2/h11H,3-10,12H2,1-2H3,(H,17,18,21)
InChIKeyXVZIWBFPJGYLLC-UHFFFAOYSA-N
XLogP0.61
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (CID 169040475) is 2-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCC(=O)N2CCN(CCOC)CC2)n1.
What is the InChIKey of 2-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is XVZIWBFPJGYLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-3-4-13-11-14(21)18-16(17-13)24-12-15(22)20-7-5-19(6-8-20)9-10-23-2/h11H,3-10,12H2,1-2H3,(H,17,18,21).
What are the key properties of 2-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
2-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 354.48 g/mol, XLogP of 0.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 169040475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).