5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C21H20N4O4S — CID 76756972

IUPAC5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
SMILESO=C1CC(=O)C(=Cc2ccnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)S1
InChIInChI=1S/C21H20N4O4S/c26-16-11-20(27)30-19(16)10-15-3-4-22-21(23-15)25-7-5-24(6-8-25)12-14-1-2-17-18(9-14)29-13-28-17/h1-4,9-10H,5-8,11-13H2
InChIKeyXQDJBWCVXQOSFO-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.10
Rot. Bonds4

About 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione

5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 76756972) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

Compound Name5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
PubChem CID76756972
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
SMILESO=C1CC(=O)C(=Cc2ccnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)S1
InChIInChI=1S/C21H20N4O4S/c26-16-11-20(27)30-19(16)10-15-3-4-22-21(23-15)25-7-5-24(6-8-25)12-14-1-2-17-18(9-14)29-13-28-17/h1-4,9-10H,5-8,11-13H2
InChIKeyXQDJBWCVXQOSFO-UHFFFAOYSA-N
XLogP2.10
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The IUPAC name of 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 76756972) is 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione.
What is the SMILES notation for 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The canonical SMILES for 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is O=C1CC(=O)C(=Cc2ccnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)S1.
What is the InChIKey of 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
The InChIKey is XQDJBWCVXQOSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c26-16-11-20(27)30-19(16)10-15-3-4-22-21(23-15)25-7-5-24(6-8-25)12-14-1-2-17-18(9-14)29-13-28-17/h1-4,9-10H,5-8,11-13H2.
What are the key properties of 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione?
5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 424.48 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 76756972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).