3-ethyl-4-[2-(ethylamino)-5-fluoropyrimidin-4-yl]piperazine-2,6-dione

Name: 3-ethyl-4-[2-(ethylamino)-5-fluoropyrimidin-4-yl]piperazine-2,6-dione — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₂H₁₆FN₅O₂ — CID 80850743

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC3-ethyl-4-[2-(ethylamino)-5-fluoropyrimidin-4-yl]piperazine-2,6-dione

SMILESCCNc1ncc(F)c(N2CC(=O)NC(=O)C2CC)n1

InChIInChI=1S/C12H16FN5O2/c1-3-8-11(20)16-9(19)6-18(8)10-7(13)5-15-12(17-10)14-4-2/h5,8H,3-4,6H2,1-2H3,(H,14,15,17)(H,16,19,20)

InChIKeyLEALAVVRHDZHHN-UHFFFAOYSA-N

MW281.29 g/mol

LogP0.29

Rot. Bonds4

About 3-ethyl-4-[2-(ethylamino)-5-fluoropyrimidin-4-yl]piperazine-2,6-dione

3-ethyl-4-[2-(ethylamino)-5-fluoropyrimidin-4-yl]piperazine-2,6-dione (PubChem CID 80850743) has the molecular formula C₁₂H₁₆FN₅O₂ and a molecular weight of 281.29 g/mol. Its IUPAC name is 3-ethyl-4-[2-(ethylamino)-5-fluoropyrimidin-4-yl]piperazine-2,6-dione.

Molecular Properties

Compound Name	3-ethyl-4-[2-(ethylamino)-5-fluoropyrimidin-4-yl]piperazine-2,6-dione
PubChem CID	80850743
Molecular Formula	C₁₂H₁₆FN₅O₂
Molecular Weight	281.29 g/mol
Exact Mass	281.13
IUPAC Name	3-ethyl-4-[2-(ethylamino)-5-fluoropyrimidin-4-yl]piperazine-2,6-dione
SMILES	CCNc1ncc(F)c(N2CC(=O)NC(=O)C2CC)n1
InChI	InChI=1S/C12H16FN5O2/c1-3-8-11(20)16-9(19)6-18(8)10-7(13)5-15-12(17-10)14-4-2/h5,8H,3-4,6H2,1-2H3,(H,14,15,17)(H,16,19,20)
InChIKey	LEALAVVRHDZHHN-UHFFFAOYSA-N
XLogP	0.29
TPSA	87.22 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	20
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	281.29
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[2-(ethylamino)-5-fluoropyrimidin-4-yl]piperazine-2,6-dione?

The IUPAC name of 3-ethyl-4-[2-(ethylamino)-5-fluoropyrimidin-4-yl]piperazine-2,6-dione (CID 80850743) is 3-ethyl-4-[2-(ethylamino)-5-fluoropyrimidin-4-yl]piperazine-2,6-dione.

What is the SMILES notation for 3-ethyl-4-[2-(ethylamino)-5-fluoropyrimidin-4-yl]piperazine-2,6-dione?

The canonical SMILES for 3-ethyl-4-[2-(ethylamino)-5-fluoropyrimidin-4-yl]piperazine-2,6-dione is CCNc1ncc(F)c(N2CC(=O)NC(=O)C2CC)n1.

What is the InChIKey of 3-ethyl-4-[2-(ethylamino)-5-fluoropyrimidin-4-yl]piperazine-2,6-dione?

The InChIKey is LEALAVVRHDZHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN5O2/c1-3-8-11(20)16-9(19)6-18(8)10-7(13)5-15-12(17-10)14-4-2/h5,8H,3-4,6H2,1-2H3,(H,14,15,17)(H,16,19,20).

What are the key properties of 3-ethyl-4-[2-(ethylamino)-5-fluoropyrimidin-4-yl]piperazine-2,6-dione?

3-ethyl-4-[2-(ethylamino)-5-fluoropyrimidin-4-yl]piperazine-2,6-dione has a molecular weight of 281.29 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-4-[2-(ethylamino)-5-fluoropyrimidin-4-yl]piperazine-2,6-dione is sourced from PubChem (CID 80850743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 80850743 — identifiers, structure, computed properties (public domain)

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