4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methyl-1H-pyrimidin-6-one

C13H20N4O3S — CID 136568137

IUPAC4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(N2CCN(C3CCS(=O)(=O)C3)CC2)cc(=O)[nH]1
InChIInChI=1S/C13H20N4O3S/c1-10-14-12(8-13(18)15-10)17-5-3-16(4-6-17)11-2-7-21(19,20)9-11/h8,11H,2-7,9H2,1H3,(H,14,15,18)
InChIKeyWCBCICQCOSHPNX-UHFFFAOYSA-N
MW312.40 g/mol
LogP-0.61
Rot. Bonds2

About 4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methyl-1H-pyrimidin-6-one

4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136568137) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID136568137
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(N2CCN(C3CCS(=O)(=O)C3)CC2)cc(=O)[nH]1
InChIInChI=1S/C13H20N4O3S/c1-10-14-12(8-13(18)15-10)17-5-3-16(4-6-17)11-2-7-21(19,20)9-11/h8,11H,2-7,9H2,1H3,(H,14,15,18)
InChIKeyWCBCICQCOSHPNX-UHFFFAOYSA-N
XLogP-0.61
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methyl-1H-pyrimidin-6-one (CID 136568137) is 4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(N2CCN(C3CCS(=O)(=O)C3)CC2)cc(=O)[nH]1.
What is the InChIKey of 4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is WCBCICQCOSHPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-10-14-12(8-13(18)15-10)17-5-3-16(4-6-17)11-2-7-21(19,20)9-11/h8,11H,2-7,9H2,1H3,(H,14,15,18).
What are the key properties of 4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methyl-1H-pyrimidin-6-one?
4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 312.40 g/mol, XLogP of -0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136568137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).