3-ethyl-4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-2,6-dione

C11H14N4O3 — CID 113387881

IUPAC3-ethyl-4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1ncc(CO)cn1
InChIInChI=1S/C11H14N4O3/c1-2-8-10(18)14-9(17)5-15(8)11-12-3-7(6-16)4-13-11/h3-4,8,16H,2,5-6H2,1H3,(H,14,17,18)
InChIKeyBQOXZNFHDUPFQJ-UHFFFAOYSA-N
MW250.26 g/mol
LogP-0.79
Rot. Bonds3

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

3-ethyl-4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-2,6-dione (PubChem CID 113387881) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 3-ethyl-4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-2,6-dione
PubChem CID113387881
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name3-ethyl-4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1ncc(CO)cn1
InChIInChI=1S/C11H14N4O3/c1-2-8-10(18)14-9(17)5-15(8)11-12-3-7(6-16)4-13-11/h3-4,8,16H,2,5-6H2,1H3,(H,14,17,18)
InChIKeyBQOXZNFHDUPFQJ-UHFFFAOYSA-N
XLogP-0.79
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(5-bromopyrimidin-4-yl)-3-ethylpiperazine-2,6-dione
CID 66319098
4-(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)-3-ethylpiperazine-2,6-dione
CID 66069180
4-[3-(aminomethyl)pyrazin-2-yl]-3-ethylpiperazine-2,6-dione
CID 66068280
4-(6-chloro-5-methylpyrimidin-4-yl)-3-ethylpiperazine-2,6-dione
CID 66067833
4-[6-[(1R)-1-aminopropyl]-3-pyridinyl]-3-ethylpiperazine-2,6-dione
CID 103937468
4-[3-(aminomethyl)-2-pyridinyl]-3-ethylpiperazine-2,6-dione
CID 66068862
4-[2,6-difluoro-4-(hydroxymethyl)phenyl]-3-methylpiperazine-2,6-dione
CID 66061585
4-(5-aminoquinolin-8-yl)-3-ethylpiperazine-2,6-dione
CID 66068288
4-[5-chloro-2-(ethylamino)pyrimidin-4-yl]-3-ethylpiperazine-2,6-dione
CID 80851228
4-(4-ethoxy-6-hydrazinyl-1,3,5-triazin-2-yl)-3-ethylpiperazine-2,6-dione
CID 80925206
4-(2,6-diaminopyrimidin-4-yl)-3-ethylpiperazine-2,6-dione
CID 80850984
4-(4-bromo-1,3-thiazol-2-yl)-3-ethylpiperazine-2,6-dione
CID 79399309

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-2,6-dione?
The IUPAC name of 3-ethyl-4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-2,6-dione (CID 113387881) is 3-ethyl-4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-2,6-dione.
What is the SMILES notation for 3-ethyl-4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-2,6-dione?
The canonical SMILES for 3-ethyl-4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-2,6-dione is CCC1C(=O)NC(=O)CN1c1ncc(CO)cn1.
What is the InChIKey of 3-ethyl-4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-2,6-dione?
The InChIKey is BQOXZNFHDUPFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-2-8-10(18)14-9(17)5-15(8)11-12-3-7(6-16)4-13-11/h3-4,8,16H,2,5-6H2,1H3,(H,14,17,18).
What are the key properties of 3-ethyl-4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-2,6-dione?
3-ethyl-4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-2,6-dione has a molecular weight of 250.26 g/mol, XLogP of -0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-2,6-dione is sourced from PubChem (CID 113387881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).