2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]-1,3-di(piperidin-1-yl)propane-1,3-dione

C18H28N4O3S — CID 4184267

IUPAC2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]-1,3-di(piperidin-1-yl)propane-1,3-dione
SMILESCC1CC(=O)NC(SC(C(=O)N2CCCCC2)C(=O)N2CCCCC2)=N1
InChIInChI=1S/C18H28N4O3S/c1-13-12-14(23)20-18(19-13)26-15(16(24)21-8-4-2-5-9-21)17(25)22-10-6-3-7-11-22/h13,15H,2-12H2,1H3,(H,19,20,23)
InChIKeyTWMDEKJDWUHDID-UHFFFAOYSA-N
MW380.51 g/mol
LogP1.38
Rot. Bonds3

About 2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]-1,3-di(piperidin-1-yl)propane-1,3-dione

2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]-1,3-di(piperidin-1-yl)propane-1,3-dione (PubChem CID 4184267) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is 2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]-1,3-di(piperidin-1-yl)propane-1,3-dione.

Molecular Properties

Compound Name2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]-1,3-di(piperidin-1-yl)propane-1,3-dione
PubChem CID4184267
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC Name2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]-1,3-di(piperidin-1-yl)propane-1,3-dione
SMILESCC1CC(=O)NC(SC(C(=O)N2CCCCC2)C(=O)N2CCCCC2)=N1
InChIInChI=1S/C18H28N4O3S/c1-13-12-14(23)20-18(19-13)26-15(16(24)21-8-4-2-5-9-21)17(25)22-10-6-3-7-11-22/h13,15H,2-12H2,1H3,(H,19,20,23)
InChIKeyTWMDEKJDWUHDID-UHFFFAOYSA-N
XLogP1.38
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]-1,3-di(piperidin-1-yl)propane-1,3-dione?
The IUPAC name of 2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]-1,3-di(piperidin-1-yl)propane-1,3-dione (CID 4184267) is 2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]-1,3-di(piperidin-1-yl)propane-1,3-dione.
What is the SMILES notation for 2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]-1,3-di(piperidin-1-yl)propane-1,3-dione?
The canonical SMILES for 2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]-1,3-di(piperidin-1-yl)propane-1,3-dione is CC1CC(=O)NC(SC(C(=O)N2CCCCC2)C(=O)N2CCCCC2)=N1.
What is the InChIKey of 2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]-1,3-di(piperidin-1-yl)propane-1,3-dione?
The InChIKey is TWMDEKJDWUHDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-13-12-14(23)20-18(19-13)26-15(16(24)21-8-4-2-5-9-21)17(25)22-10-6-3-7-11-22/h13,15H,2-12H2,1H3,(H,19,20,23).
What are the key properties of 2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]-1,3-di(piperidin-1-yl)propane-1,3-dione?
2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]-1,3-di(piperidin-1-yl)propane-1,3-dione has a molecular weight of 380.51 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)sulfanyl]-1,3-di(piperidin-1-yl)propane-1,3-dione is sourced from PubChem (CID 4184267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).