1,4a,5,7-tetrahydropyrimido[4,5-a]pyrrolizine-2,4-dione

C9H9N3O2 — CID 141415579

IUPAC1,4a,5,7-tetrahydropyrimido[4,5-a]pyrrolizine-2,4-dione
SMILESO=C1NC(=O)C2CN3CC=CC3=C2N1
InChIInChI=1S/C9H9N3O2/c13-8-5-4-12-3-1-2-6(12)7(5)10-9(14)11-8/h1-2,5H,3-4H2,(H2,10,11,13,14)
InChIKeyHVKKOKFFDRQDAY-UHFFFAOYSA-N
MW191.19 g/mol
LogP-0.46
Rot. Bonds

About 1,4a,5,7-tetrahydropyrimido[4,5-a]pyrrolizine-2,4-dione

1,4a,5,7-tetrahydropyrimido[4,5-a]pyrrolizine-2,4-dione (PubChem CID 141415579) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 1,4a,5,7-tetrahydropyrimido[4,5-a]pyrrolizine-2,4-dione.

Molecular Properties

Compound Name1,4a,5,7-tetrahydropyrimido[4,5-a]pyrrolizine-2,4-dione
PubChem CID141415579
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name1,4a,5,7-tetrahydropyrimido[4,5-a]pyrrolizine-2,4-dione
SMILESO=C1NC(=O)C2CN3CC=CC3=C2N1
InChIInChI=1S/C9H9N3O2/c13-8-5-4-12-3-1-2-6(12)7(5)10-9(14)11-8/h1-2,5H,3-4H2,(H2,10,11,13,14)
InChIKeyHVKKOKFFDRQDAY-UHFFFAOYSA-N
XLogP-0.46
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4a,5-dihydro-1H-pyrimido[4,5-a]indolizine-2,4-dione
CID 141415549
4a,5,7,8-tetrahydro-1H-pyrimido[4,5-a]indolizine-2,4-dione
CID 141415558
3,5,9,10-Tetrazatricyclo[7.4.0.02,7]trideca-1,12-diene-4,6-dione
CID 154238866
3,5,9-Triazatricyclo[7.5.0.02,7]tetradeca-1,13-diene-4,6-dione
CID 154465076
1-[(3E)-hexa-1,3-dien-3-yl]-1,3-diazinane-2,4-dione
CID 172604880
ethane;1-[(3Z)-3-ethylidenecyclopenta-1,4-dien-1-yl]-1,3-diazinane-2,4-dione
CID 176935128
ethane;1-[(3E)-hexa-1,3-dien-3-yl]-1,3-diazinane-2,4-dione
CID 177003125
2-methylpropane;1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-diazinane-2,4-dione
CID 177039206
1-(2-Methylbenzene-4-id-1-yl)-1,3-diazinane-2,4-dione;tungsten
CID 178000620
1-[(3Z)-3-ethylidenecyclopenta-1,4-dien-1-yl]-1,3-diazinane-2,4-dione
CID 176935129
1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-1,3-diazinane-2,4-dione
CID 177039207

Frequently Asked Questions

What is the IUPAC name of 1,4a,5,7-tetrahydropyrimido[4,5-a]pyrrolizine-2,4-dione?
The IUPAC name of 1,4a,5,7-tetrahydropyrimido[4,5-a]pyrrolizine-2,4-dione (CID 141415579) is 1,4a,5,7-tetrahydropyrimido[4,5-a]pyrrolizine-2,4-dione.
What is the SMILES notation for 1,4a,5,7-tetrahydropyrimido[4,5-a]pyrrolizine-2,4-dione?
The canonical SMILES for 1,4a,5,7-tetrahydropyrimido[4,5-a]pyrrolizine-2,4-dione is O=C1NC(=O)C2CN3CC=CC3=C2N1.
What is the InChIKey of 1,4a,5,7-tetrahydropyrimido[4,5-a]pyrrolizine-2,4-dione?
The InChIKey is HVKKOKFFDRQDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c13-8-5-4-12-3-1-2-6(12)7(5)10-9(14)11-8/h1-2,5H,3-4H2,(H2,10,11,13,14).
What are the key properties of 1,4a,5,7-tetrahydropyrimido[4,5-a]pyrrolizine-2,4-dione?
1,4a,5,7-tetrahydropyrimido[4,5-a]pyrrolizine-2,4-dione has a molecular weight of 191.19 g/mol, XLogP of -0.46, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4a,5,7-tetrahydropyrimido[4,5-a]pyrrolizine-2,4-dione is sourced from PubChem (CID 141415579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).