(1,1-dioxothiolan-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C13H18N4O3S — CID 18089534

IUPAC(1,1-dioxothiolan-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(C1CCS(=O)(=O)C1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C13H18N4O3S/c18-12(11-2-9-21(19,20)10-11)16-5-7-17(8-6-16)13-14-3-1-4-15-13/h1,3-4,11H,2,5-10H2
InChIKeyZZVIDOIUIVOVSW-UHFFFAOYSA-N
MW310.38 g/mol
LogP-0.44
Rot. Bonds2

About (1,1-dioxothiolan-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

(1,1-dioxothiolan-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 18089534) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID18089534
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name(1,1-dioxothiolan-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(C1CCS(=O)(=O)C1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C13H18N4O3S/c18-12(11-2-9-21(19,20)10-11)16-5-7-17(8-6-16)13-14-3-1-4-15-13/h1,3-4,11H,2,5-10H2
InChIKeyZZVIDOIUIVOVSW-UHFFFAOYSA-N
XLogP-0.44
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (1,1-dioxothiolan-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 18089534) is (1,1-dioxothiolan-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is O=C(C1CCS(=O)(=O)C1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is ZZVIDOIUIVOVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c18-12(11-2-9-21(19,20)10-11)16-5-7-17(8-6-16)13-14-3-1-4-15-13/h1,3-4,11H,2,5-10H2.
What are the key properties of (1,1-dioxothiolan-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
(1,1-dioxothiolan-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 310.38 g/mol, XLogP of -0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 18089534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).