4,5-diamino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one

C11H17N5O2S — CID 135719406

IUPAC4,5-diamino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one
SMILESNc1nc(SCC(=O)N2CCCCC2)[nH]c(=O)c1N
InChIInChI=1S/C11H17N5O2S/c12-8-9(13)14-11(15-10(8)18)19-6-7(17)16-4-2-1-3-5-16/h1-6,12H2,(H3,13,14,15,18)
InChIKeyQMSUOKHLHDLGEO-UHFFFAOYSA-N
MW283.36 g/mol
LogP0.04
Rot. Bonds3

About 4,5-diamino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one

4,5-diamino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 135719406) has the molecular formula C11H17N5O2S and a molecular weight of 283.36 g/mol. Its IUPAC name is 4,5-diamino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4,5-diamino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID135719406
Molecular FormulaC11H17N5O2S
Molecular Weight283.36 g/mol
Exact Mass283.11
IUPAC Name4,5-diamino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one
SMILESNc1nc(SCC(=O)N2CCCCC2)[nH]c(=O)c1N
InChIInChI=1S/C11H17N5O2S/c12-8-9(13)14-11(15-10(8)18)19-6-7(17)16-4-2-1-3-5-16/h1-6,12H2,(H3,13,14,15,18)
InChIKeyQMSUOKHLHDLGEO-UHFFFAOYSA-N
XLogP0.04
TPSA118.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5-diamino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4,5-diamino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one (CID 135719406) is 4,5-diamino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4,5-diamino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4,5-diamino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one is Nc1nc(SCC(=O)N2CCCCC2)[nH]c(=O)c1N.
What is the InChIKey of 4,5-diamino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is QMSUOKHLHDLGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O2S/c12-8-9(13)14-11(15-10(8)18)19-6-7(17)16-4-2-1-3-5-16/h1-6,12H2,(H3,13,14,15,18).
What are the key properties of 4,5-diamino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one?
4,5-diamino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 283.36 g/mol, XLogP of 0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diamino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135719406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).