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

C13H18N4O3 — CID 66241907

IUPAC5-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1H-pyrimidine-2,4-dione
SMILESCC1(C)C2CNCC2CN1C(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H18N4O3/c1-13(2)9-5-14-3-7(9)6-17(13)11(19)8-4-15-12(20)16-10(8)18/h4,7,9,14H,3,5-6H2,1-2H3,(H2,15,16,18,20)
InChIKeyFOBKBGBWYNODGS-UHFFFAOYSA-N
MW278.31 g/mol
LogP-0.87
Rot. Bonds1

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

5-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1H-pyrimidine-2,4-dione (PubChem CID 66241907) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 5-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1H-pyrimidine-2,4-dione
PubChem CID66241907
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name5-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1H-pyrimidine-2,4-dione
SMILESCC1(C)C2CNCC2CN1C(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H18N4O3/c1-13(2)9-5-14-3-7(9)6-17(13)11(19)8-4-15-12(20)16-10(8)18/h4,7,9,14H,3,5-6H2,1-2H3,(H2,15,16,18,20)
InChIKeyFOBKBGBWYNODGS-UHFFFAOYSA-N
XLogP-0.87
TPSA98.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1H-pyrimidine-2,4-dione (CID 66241907) is 5-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1H-pyrimidine-2,4-dione is CC1(C)C2CNCC2CN1C(=O)c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1H-pyrimidine-2,4-dione?
The InChIKey is FOBKBGBWYNODGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-13(2)9-5-14-3-7(9)6-17(13)11(19)8-4-15-12(20)16-10(8)18/h4,7,9,14H,3,5-6H2,1-2H3,(H2,15,16,18,20).
What are the key properties of 5-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1H-pyrimidine-2,4-dione?
5-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1H-pyrimidine-2,4-dione has a molecular weight of 278.31 g/mol, XLogP of -0.87, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 66241907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).