5-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]-1H-pyrimidine-2,4-dione

C12H18N4O4S — CID 66242542

IUPAC5-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]-1H-pyrimidine-2,4-dione
SMILESCC1(C)C2CNCC2CN1S(=O)(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H18N4O4S/c1-12(2)8-4-13-3-7(8)6-16(12)21(19,20)9-5-14-11(18)15-10(9)17/h5,7-8,13H,3-4,6H2,1-2H3,(H2,14,15,17,18)
InChIKeySNUNDXPBRPVOMB-UHFFFAOYSA-N
MW314.37 g/mol
LogP-1.32
Rot. Bonds2

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

5-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]-1H-pyrimidine-2,4-dione (PubChem CID 66242542) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is 5-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]-1H-pyrimidine-2,4-dione
PubChem CID66242542
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name5-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]-1H-pyrimidine-2,4-dione
SMILESCC1(C)C2CNCC2CN1S(=O)(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H18N4O4S/c1-12(2)8-4-13-3-7(8)6-16(12)21(19,20)9-5-14-11(18)15-10(9)17/h5,7-8,13H,3-4,6H2,1-2H3,(H2,14,15,17,18)
InChIKeySNUNDXPBRPVOMB-UHFFFAOYSA-N
XLogP-1.32
TPSA115.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-1H-pyrimidine-2,4-dione
CID 7253846
4-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-3,3-dimethylpiperazine-2,6-dione
CID 66075015
5-(4-bromo-2-fluorophenyl)sulfonyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 116527935
4,4-dimethyl-5-(1-methylpyrazol-4-yl)sulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66244191
N-(azetidin-3-yl)-2,4-dioxo-1H-pyrimidine-5-sulfonamide;hydrochloride
CID 121208905
4,4-dimethyl-5-(1-methylimidazol-4-yl)sulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66242541
1-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-2-methylpiperidine-2-carboxylic acid
CID 104595586
5-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione
CID 133118862
5-[(2R)-2-methylpiperazin-1-yl]sulfonyl-1H-pyrimidine-2,4-dione
CID 82756475
5-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]sulfonyl]-1H-pyrimidine-2,4-dione
CID 102681209
5-[[(1S,3S,7S,10S,11R)-11-hydroxy-1-methyl-5,12-diazatricyclo[5.3.1.13,10]dodecan-5-yl]sulfonyl]-1H-pyrimidine-2,4-dione
CID 110143237
4,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66241703

Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]-1H-pyrimidine-2,4-dione (CID 66242542) is 5-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]-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]pyrrol-5-yl)sulfonyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]-1H-pyrimidine-2,4-dione is CC1(C)C2CNCC2CN1S(=O)(=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]pyrrol-5-yl)sulfonyl]-1H-pyrimidine-2,4-dione?
The InChIKey is SNUNDXPBRPVOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-12(2)8-4-13-3-7(8)6-16(12)21(19,20)9-5-14-11(18)15-10(9)17/h5,7-8,13H,3-4,6H2,1-2H3,(H2,14,15,17,18).
What are the key properties of 5-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]-1H-pyrimidine-2,4-dione?
5-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonyl]-1H-pyrimidine-2,4-dione has a molecular weight of 314.37 g/mol, XLogP of -1.32, 2 rotatable bonds, 3 hydrogen bond donors, and 5 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]pyrrol-5-yl)sulfonyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 66242542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).