(4aS)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1,1-dioxo-4a,5,7,7a-tetrahydropyrrolo[3,4-e][1,2,4]thiadiazin-3-amine

C12H17FN6O3S — CID 118527671

IUPAC(4aS)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1,1-dioxo-4a,5,7,7a-tetrahydropyrrolo[3,4-e][1,2,4]thiadiazin-3-amine
SMILESCOc1nc(N2CC3[C@H](C2)N=C(N)N(C)S3(=O)=O)nc(C)c1F
InChIInChI=1S/C12H17FN6O3S/c1-6-9(13)10(22-3)17-12(15-6)19-4-7-8(5-19)23(20,21)18(2)11(14)16-7/h7-8H,4-5H2,1-3H3,(H2,14,16)/t7-,8?/m0/s1
InChIKeyNFIGNOSTUYPOSX-JAMMHHFISA-N
MW344.37 g/mol
LogP-0.92
Rot. Bonds2

About (4aS)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1,1-dioxo-4a,5,7,7a-tetrahydropyrrolo[3,4-e][1,2,4]thiadiazin-3-amine

(4aS)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1,1-dioxo-4a,5,7,7a-tetrahydropyrrolo[3,4-e][1,2,4]thiadiazin-3-amine (PubChem CID 118527671) has the molecular formula C12H17FN6O3S and a molecular weight of 344.37 g/mol. Its IUPAC name is (4aS)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1,1-dioxo-4a,5,7,7a-tetrahydropyrrolo[3,4-e][1,2,4]thiadiazin-3-amine.

Molecular Properties

Compound Name(4aS)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1,1-dioxo-4a,5,7,7a-tetrahydropyrrolo[3,4-e][1,2,4]thiadiazin-3-amine
PubChem CID118527671
Molecular FormulaC12H17FN6O3S
Molecular Weight344.37 g/mol
Exact Mass344.11
IUPAC Name(4aS)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1,1-dioxo-4a,5,7,7a-tetrahydropyrrolo[3,4-e][1,2,4]thiadiazin-3-amine
SMILESCOc1nc(N2CC3[C@H](C2)N=C(N)N(C)S3(=O)=O)nc(C)c1F
InChIInChI=1S/C12H17FN6O3S/c1-6-9(13)10(22-3)17-12(15-6)19-4-7-8(5-19)23(20,21)18(2)11(14)16-7/h7-8H,4-5H2,1-3H3,(H2,14,16)/t7-,8?/m0/s1
InChIKeyNFIGNOSTUYPOSX-JAMMHHFISA-N
XLogP-0.92
TPSA114.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4aS)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1,1-dioxo-4a,5,7,7a-tetrahydropyrrolo[3,4-e][1,2,4]thiadiazin-3-amine?
The IUPAC name of (4aS)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1,1-dioxo-4a,5,7,7a-tetrahydropyrrolo[3,4-e][1,2,4]thiadiazin-3-amine (CID 118527671) is (4aS)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1,1-dioxo-4a,5,7,7a-tetrahydropyrrolo[3,4-e][1,2,4]thiadiazin-3-amine.
What is the SMILES notation for (4aS)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1,1-dioxo-4a,5,7,7a-tetrahydropyrrolo[3,4-e][1,2,4]thiadiazin-3-amine?
The canonical SMILES for (4aS)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1,1-dioxo-4a,5,7,7a-tetrahydropyrrolo[3,4-e][1,2,4]thiadiazin-3-amine is COc1nc(N2CC3[C@H](C2)N=C(N)N(C)S3(=O)=O)nc(C)c1F.
What is the InChIKey of (4aS)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1,1-dioxo-4a,5,7,7a-tetrahydropyrrolo[3,4-e][1,2,4]thiadiazin-3-amine?
The InChIKey is NFIGNOSTUYPOSX-JAMMHHFISA-N. The full InChI is InChI=1S/C12H17FN6O3S/c1-6-9(13)10(22-3)17-12(15-6)19-4-7-8(5-19)23(20,21)18(2)11(14)16-7/h7-8H,4-5H2,1-3H3,(H2,14,16)/t7-,8?/m0/s1.
What are the key properties of (4aS)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1,1-dioxo-4a,5,7,7a-tetrahydropyrrolo[3,4-e][1,2,4]thiadiazin-3-amine?
(4aS)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1,1-dioxo-4a,5,7,7a-tetrahydropyrrolo[3,4-e][1,2,4]thiadiazin-3-amine has a molecular weight of 344.37 g/mol, XLogP of -0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1,1-dioxo-4a,5,7,7a-tetrahydropyrrolo[3,4-e][1,2,4]thiadiazin-3-amine is sourced from PubChem (CID 118527671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).