4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3-ethylpiperazine-2,6-dione

C10H11ClN4O3 — CID 136971389

IUPAC4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H11ClN4O3/c1-2-5-9(17)14-6(16)3-15(5)8-7(11)10(18)13-4-12-8/h4-5H,2-3H2,1H3,(H,12,13,18)(H,14,16,17)
InChIKeyBEACZZTZCSLYQN-UHFFFAOYSA-N
MW270.68 g/mol
LogP-0.34
Rot. Bonds2

About 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3-ethylpiperazine-2,6-dione

4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3-ethylpiperazine-2,6-dione (PubChem CID 136971389) has the molecular formula C10H11ClN4O3 and a molecular weight of 270.68 g/mol. Its IUPAC name is 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3-ethylpiperazine-2,6-dione
PubChem CID136971389
Molecular FormulaC10H11ClN4O3
Molecular Weight270.68 g/mol
Exact Mass270.05
IUPAC Name4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H11ClN4O3/c1-2-5-9(17)14-6(16)3-15(5)8-7(11)10(18)13-4-12-8/h4-5H,2-3H2,1H3,(H,12,13,18)(H,14,16,17)
InChIKeyBEACZZTZCSLYQN-UHFFFAOYSA-N
XLogP-0.34
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.68
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3-ethylpiperazine-2,6-dione (CID 136971389) is 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1c1nc[nH]c(=O)c1Cl.
What is the InChIKey of 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3-ethylpiperazine-2,6-dione?
The InChIKey is BEACZZTZCSLYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O3/c1-2-5-9(17)14-6(16)3-15(5)8-7(11)10(18)13-4-12-8/h4-5H,2-3H2,1H3,(H,12,13,18)(H,14,16,17).
What are the key properties of 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3-ethylpiperazine-2,6-dione?
4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3-ethylpiperazine-2,6-dione has a molecular weight of 270.68 g/mol, XLogP of -0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-6-oxo-1H-pyrimidin-4-yl)-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 136971389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).