5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-1H-pyrimidine-2,4-dione

C11H14N4O3 — CID 66213162

IUPAC5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-1H-pyrimidine-2,4-dione
SMILESO=C(c1c[nH]c(=O)[nH]c1=O)N1CC2CNCC2C1
InChIInChI=1S/C11H14N4O3/c16-9-8(3-13-11(18)14-9)10(17)15-4-6-1-12-2-7(6)5-15/h3,6-7,12H,1-2,4-5H2,(H2,13,14,16,18)
InChIKeySKDGMDXOIZNOBO-UHFFFAOYSA-N
MW250.26 g/mol
LogP-1.65
Rot. Bonds1

About 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-1H-pyrimidine-2,4-dione

5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-1H-pyrimidine-2,4-dione (PubChem CID 66213162) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-1H-pyrimidine-2,4-dione
PubChem CID66213162
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-1H-pyrimidine-2,4-dione
SMILESO=C(c1c[nH]c(=O)[nH]c1=O)N1CC2CNCC2C1
InChIInChI=1S/C11H14N4O3/c16-9-8(3-13-11(18)14-9)10(17)15-4-6-1-12-2-7(6)5-15/h3,6-7,12H,1-2,4-5H2,(H2,13,14,16,18)
InChIKeySKDGMDXOIZNOBO-UHFFFAOYSA-N
XLogP-1.65
TPSA98.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 5-1.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-1H-pyrimidine-2,4-dione (CID 66213162) is 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-1H-pyrimidine-2,4-dione is O=C(c1c[nH]c(=O)[nH]c1=O)N1CC2CNCC2C1.
What is the InChIKey of 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-1H-pyrimidine-2,4-dione?
The InChIKey is SKDGMDXOIZNOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c16-9-8(3-13-11(18)14-9)10(17)15-4-6-1-12-2-7(6)5-15/h3,6-7,12H,1-2,4-5H2,(H2,13,14,16,18).
What are the key properties of 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-1H-pyrimidine-2,4-dione?
5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-1H-pyrimidine-2,4-dione has a molecular weight of 250.26 g/mol, XLogP of -1.65, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 66213162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).