4-[5-chloro-2-(ethylamino)pyrimidin-4-yl]-3-ethylpiperazine-2,6-dione

C12H16ClN5O2 — CID 80851228

IUPAC4-[5-chloro-2-(ethylamino)pyrimidin-4-yl]-3-ethylpiperazine-2,6-dione
SMILESCCNc1ncc(Cl)c(N2CC(=O)NC(=O)C2CC)n1
InChIInChI=1S/C12H16ClN5O2/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)
InChIKeyUTMAZKPXKUFAIF-UHFFFAOYSA-N
MW297.75 g/mol
LogP0.80
Rot. Bonds4

About 4-[5-chloro-2-(ethylamino)pyrimidin-4-yl]-3-ethylpiperazine-2,6-dione

4-[5-chloro-2-(ethylamino)pyrimidin-4-yl]-3-ethylpiperazine-2,6-dione (PubChem CID 80851228) has the molecular formula C12H16ClN5O2 and a molecular weight of 297.75 g/mol. Its IUPAC name is 4-[5-chloro-2-(ethylamino)pyrimidin-4-yl]-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[5-chloro-2-(ethylamino)pyrimidin-4-yl]-3-ethylpiperazine-2,6-dione
PubChem CID80851228
Molecular FormulaC12H16ClN5O2
Molecular Weight297.75 g/mol
Exact Mass297.10
IUPAC Name4-[5-chloro-2-(ethylamino)pyrimidin-4-yl]-3-ethylpiperazine-2,6-dione
SMILESCCNc1ncc(Cl)c(N2CC(=O)NC(=O)C2CC)n1
InChIInChI=1S/C12H16ClN5O2/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)
InChIKeyUTMAZKPXKUFAIF-UHFFFAOYSA-N
XLogP0.80
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[5-chloro-2-(ethylamino)pyrimidin-4-yl]-3-ethylpiperazine-2,6-dione 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-[5-chloro-2-(ethylamino)pyrimidin-4-yl]-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-[5-chloro-2-(ethylamino)pyrimidin-4-yl]-3-ethylpiperazine-2,6-dione (CID 80851228) is 4-[5-chloro-2-(ethylamino)pyrimidin-4-yl]-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[5-chloro-2-(ethylamino)pyrimidin-4-yl]-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-[5-chloro-2-(ethylamino)pyrimidin-4-yl]-3-ethylpiperazine-2,6-dione is CCNc1ncc(Cl)c(N2CC(=O)NC(=O)C2CC)n1.
What is the InChIKey of 4-[5-chloro-2-(ethylamino)pyrimidin-4-yl]-3-ethylpiperazine-2,6-dione?
The InChIKey is UTMAZKPXKUFAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O2/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 4-[5-chloro-2-(ethylamino)pyrimidin-4-yl]-3-ethylpiperazine-2,6-dione?
4-[5-chloro-2-(ethylamino)pyrimidin-4-yl]-3-ethylpiperazine-2,6-dione has a molecular weight of 297.75 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(ethylamino)pyrimidin-4-yl]-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 80851228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).