6-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyrimidine-2,4-dione

C12H16N4O3 — CID 102679472

IUPAC6-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyrimidine-2,4-dione
SMILESO=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCCC2CNCC21
InChIInChI=1S/C12H16N4O3/c17-10-4-8(14-12(19)15-10)11(18)16-3-1-2-7-5-13-6-9(7)16/h4,7,9,13H,1-3,5-6H2,(H2,14,15,17,19)
InChIKeyQQAQYENLMYBLHQ-UHFFFAOYSA-N
MW264.28 g/mol
LogP-1.11
Rot. Bonds1

About 6-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyrimidine-2,4-dione

6-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyrimidine-2,4-dione (PubChem CID 102679472) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 6-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyrimidine-2,4-dione
PubChem CID102679472
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name6-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyrimidine-2,4-dione
SMILESO=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCCC2CNCC21
InChIInChI=1S/C12H16N4O3/c17-10-4-8(14-12(19)15-10)11(18)16-3-1-2-7-5-13-6-9(7)16/h4,7,9,13H,1-3,5-6H2,(H2,14,15,17,19)
InChIKeyQQAQYENLMYBLHQ-UHFFFAOYSA-N
XLogP-1.11
TPSA98.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyrimidine-2,4-dione with MolForge

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Related Compounds

N-(3-azabicyclo[3.1.0]hexan-6-yl)-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 43594393
N-(5-azaspiro[3.5]nonan-8-yl)-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 43595251
6-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl)-1H-pyrimidine-2,4-dione
CID 43595501
6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrimidine-2,4-dione
CID 43596178
6-[4-(methylaminomethyl)piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 55176062
6-(2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl)-1H-pyrimidine-2,4-dione
CID 56753788
6-(3-pyrrolidin-2-ylpiperidine-1-carbonyl)-1H-pyrimidine-2,4-dione
CID 60979497
6-[3-(methylaminomethyl)piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 61205458
N-(8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 61231819
N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 61232850
6-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-1H-pyrimidine-2,4-dione
CID 61235715
N-(8-azabicyclo[3.2.1]octan-3-yl)-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 61237362

Frequently Asked Questions

What is the IUPAC name of 6-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyrimidine-2,4-dione (CID 102679472) is 6-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyrimidine-2,4-dione is O=C(c1cc(=O)[nH]c(=O)[nH]1)N1CCCC2CNCC21.
What is the InChIKey of 6-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyrimidine-2,4-dione?
The InChIKey is QQAQYENLMYBLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c17-10-4-8(14-12(19)15-10)11(18)16-3-1-2-7-5-13-6-9(7)16/h4,7,9,13H,1-3,5-6H2,(H2,14,15,17,19).
What are the key properties of 6-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyrimidine-2,4-dione?
6-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyrimidine-2,4-dione has a molecular weight of 264.28 g/mol, XLogP of -1.11, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carbonyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 102679472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).