5-(4-methoxypyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

C11H12N4O3 — CID 146078034

IUPAC5-(4-methoxypyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCOc1ccnc(N2CC3C(=O)NC(=O)C3C2)n1
InChIInChI=1S/C11H12N4O3/c1-18-8-2-3-12-11(13-8)15-4-6-7(5-15)10(17)14-9(6)16/h2-3,6-7H,4-5H2,1H3,(H,14,16,17)
InChIKeyYJULRTINLJEPHC-UHFFFAOYSA-N
MW248.24 g/mol
LogP-0.81
Rot. Bonds2

About 5-(4-methoxypyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

5-(4-methoxypyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (PubChem CID 146078034) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 5-(4-methoxypyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name5-(4-methoxypyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
PubChem CID146078034
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name5-(4-methoxypyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCOc1ccnc(N2CC3C(=O)NC(=O)C3C2)n1
InChIInChI=1S/C11H12N4O3/c1-18-8-2-3-12-11(13-8)15-4-6-7(5-15)10(17)14-9(6)16/h2-3,6-7H,4-5H2,1H3,(H,14,16,17)
InChIKeyYJULRTINLJEPHC-UHFFFAOYSA-N
XLogP-0.81
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxypyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The IUPAC name of 5-(4-methoxypyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (CID 146078034) is 5-(4-methoxypyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.
What is the SMILES notation for 5-(4-methoxypyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The canonical SMILES for 5-(4-methoxypyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is COc1ccnc(N2CC3C(=O)NC(=O)C3C2)n1.
What is the InChIKey of 5-(4-methoxypyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The InChIKey is YJULRTINLJEPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-18-8-2-3-12-11(13-8)15-4-6-7(5-15)10(17)14-9(6)16/h2-3,6-7H,4-5H2,1H3,(H,14,16,17).
What are the key properties of 5-(4-methoxypyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
5-(4-methoxypyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione has a molecular weight of 248.24 g/mol, XLogP of -0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxypyrimidin-2-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is sourced from PubChem (CID 146078034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).