5,5-dimethyl-2-(1-piperazin-1-ylpropyl)-1H-pyrimidine-4,6-dione

C13H22N4O2 — CID 79502051

IUPAC5,5-dimethyl-2-(1-piperazin-1-ylpropyl)-1H-pyrimidine-4,6-dione
SMILESCCC(C1=NC(=O)C(C)(C)C(=O)N1)N1CCNCC1
InChIInChI=1S/C13H22N4O2/c1-4-9(17-7-5-14-6-8-17)10-15-11(18)13(2,3)12(19)16-10/h9,14H,4-8H2,1-3H3,(H,15,16,18,19)
InChIKeyMSNQTJZKJODXBH-UHFFFAOYSA-N
MW266.34 g/mol
LogP-0.25
Rot. Bonds3

About 5,5-dimethyl-2-(1-piperazin-1-ylpropyl)-1H-pyrimidine-4,6-dione

5,5-dimethyl-2-(1-piperazin-1-ylpropyl)-1H-pyrimidine-4,6-dione (PubChem CID 79502051) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 5,5-dimethyl-2-(1-piperazin-1-ylpropyl)-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name5,5-dimethyl-2-(1-piperazin-1-ylpropyl)-1H-pyrimidine-4,6-dione
PubChem CID79502051
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name5,5-dimethyl-2-(1-piperazin-1-ylpropyl)-1H-pyrimidine-4,6-dione
SMILESCCC(C1=NC(=O)C(C)(C)C(=O)N1)N1CCNCC1
InChIInChI=1S/C13H22N4O2/c1-4-9(17-7-5-14-6-8-17)10-15-11(18)13(2,3)12(19)16-10/h9,14H,4-8H2,1-3H3,(H,15,16,18,19)
InChIKeyMSNQTJZKJODXBH-UHFFFAOYSA-N
XLogP-0.25
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,4-diazepan-1-yl)-5,5-dimethyl-1H-pyrimidine-4,6-dione
CID 79500955
1-[(1R)-1-(6-methyl-2-pyridinyl)propyl]piperazine
CID 131360307
1-[(1S)-1-pyridin-3-ylpropyl]piperazine
CID 92764058
1-(1-pyridin-4-ylpropyl)-1,4-diazepane
CID 3349010
1-[(1S)-1-(5-bromo-2-pyridinyl)propyl]piperazine
CID 131317744
1-[(1R)-1-(2,4,6-trifluorophenyl)propyl]piperazine;hydrochloride
CID 171169950
1-[1-(1H-pyrazol-4-yl)propyl]piperazine
CID 53407648
1-[(1R)-1-(4-fluorophenyl)propyl]piperazine
CID 28798751
1-[(1R)-1-phenylpropyl]piperazine;dihydrochloride
CID 171295514
1-[(1R)-1-(6-bromo-2-pyridinyl)propyl]piperazine;dihydrochloride
CID 171289028
1-[(1R)-1-(5-bromo-2-pyridinyl)propyl]piperazine;dihydrochloride
CID 171288884
1-[(1R)-1-(5-ethylfuran-2-yl)propyl]piperazine;dihydrochloride
CID 171295119

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(1-piperazin-1-ylpropyl)-1H-pyrimidine-4,6-dione?
The IUPAC name of 5,5-dimethyl-2-(1-piperazin-1-ylpropyl)-1H-pyrimidine-4,6-dione (CID 79502051) is 5,5-dimethyl-2-(1-piperazin-1-ylpropyl)-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 5,5-dimethyl-2-(1-piperazin-1-ylpropyl)-1H-pyrimidine-4,6-dione?
The canonical SMILES for 5,5-dimethyl-2-(1-piperazin-1-ylpropyl)-1H-pyrimidine-4,6-dione is CCC(C1=NC(=O)C(C)(C)C(=O)N1)N1CCNCC1.
What is the InChIKey of 5,5-dimethyl-2-(1-piperazin-1-ylpropyl)-1H-pyrimidine-4,6-dione?
The InChIKey is MSNQTJZKJODXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-4-9(17-7-5-14-6-8-17)10-15-11(18)13(2,3)12(19)16-10/h9,14H,4-8H2,1-3H3,(H,15,16,18,19).
What are the key properties of 5,5-dimethyl-2-(1-piperazin-1-ylpropyl)-1H-pyrimidine-4,6-dione?
5,5-dimethyl-2-(1-piperazin-1-ylpropyl)-1H-pyrimidine-4,6-dione has a molecular weight of 266.34 g/mol, XLogP of -0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(1-piperazin-1-ylpropyl)-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 79502051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).