5-fluoro-4-methyl-2-[5-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1H-pyrimidin-6-one

C14H17FN6OS — CID 155941689

IUPAC5-fluoro-4-methyl-2-[5-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1H-pyrimidin-6-one
SMILESCc1nsc(N2CC3CN(c4nc(C)c(F)c(=O)[nH]4)CC3C2)n1
InChIInChI=1S/C14H17FN6OS/c1-7-11(15)12(22)18-13(16-7)20-3-9-5-21(6-10(9)4-20)14-17-8(2)19-23-14/h9-10H,3-6H2,1-2H3,(H,16,18,22)
InChIKeyLWEQBBXTBJAEPM-UHFFFAOYSA-N
MW336.40 g/mol
LogP0.95
Rot. Bonds2

About 5-fluoro-4-methyl-2-[5-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1H-pyrimidin-6-one

5-fluoro-4-methyl-2-[5-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1H-pyrimidin-6-one (PubChem CID 155941689) has the molecular formula C14H17FN6OS and a molecular weight of 336.40 g/mol. Its IUPAC name is 5-fluoro-4-methyl-2-[5-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-fluoro-4-methyl-2-[5-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1H-pyrimidin-6-one
PubChem CID155941689
Molecular FormulaC14H17FN6OS
Molecular Weight336.40 g/mol
Exact Mass336.12
IUPAC Name5-fluoro-4-methyl-2-[5-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1H-pyrimidin-6-one
SMILESCc1nsc(N2CC3CN(c4nc(C)c(F)c(=O)[nH]4)CC3C2)n1
InChIInChI=1S/C14H17FN6OS/c1-7-11(15)12(22)18-13(16-7)20-3-9-5-21(6-10(9)4-20)14-17-8(2)19-23-14/h9-10H,3-6H2,1-2H3,(H,16,18,22)
InChIKeyLWEQBBXTBJAEPM-UHFFFAOYSA-N
XLogP0.95
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 155798537
3-methyl-5-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,2,4-thiadiazole
CID 126931726
5-fluoro-4-methyl-2-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 154853631
[1-(3-methyl-1,2,4-thiadiazol-5-yl)azetidin-3-yl]-pyrrolidin-1-ylmethanone
CID 165434757
1-methyl-3-[1-(3-methyl-1,2,4-thiadiazol-5-yl)azetidin-3-yl]urea
CID 136540782
4-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-propan-2-ylimidazolidin-2-one
CID 135164338
5-(3,6-dihydro-2H-pyridin-1-yl)-3-methyl-1,2,4-thiadiazole
CID 126995970
5-fluoro-2,4-dimethyl-1H-pyrimidin-6-one
CID 135416969
2-[[1-(3-methyl-1,2,4-thiadiazol-5-yl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126926774
2-[5-(cyclopentanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-4-ethyl-5-fluoro-1H-pyrimidin-6-one
CID 155798253
2-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 154853609
[(3S,4S)-4-methyl-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]methanesulfonamide
CID 138020133

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-methyl-2-[5-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1H-pyrimidin-6-one?
The IUPAC name of 5-fluoro-4-methyl-2-[5-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1H-pyrimidin-6-one (CID 155941689) is 5-fluoro-4-methyl-2-[5-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-fluoro-4-methyl-2-[5-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-fluoro-4-methyl-2-[5-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1H-pyrimidin-6-one is Cc1nsc(N2CC3CN(c4nc(C)c(F)c(=O)[nH]4)CC3C2)n1.
What is the InChIKey of 5-fluoro-4-methyl-2-[5-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1H-pyrimidin-6-one?
The InChIKey is LWEQBBXTBJAEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN6OS/c1-7-11(15)12(22)18-13(16-7)20-3-9-5-21(6-10(9)4-20)14-17-8(2)19-23-14/h9-10H,3-6H2,1-2H3,(H,16,18,22).
What are the key properties of 5-fluoro-4-methyl-2-[5-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1H-pyrimidin-6-one?
5-fluoro-4-methyl-2-[5-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1H-pyrimidin-6-one has a molecular weight of 336.40 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methyl-2-[5-(3-methyl-1,2,4-thiadiazol-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 155941689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).