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

C18H19F3N6O3S — CID 71467455

IUPAC(4aS,7aR)-4a-(2,5-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine
SMILESCOc1nc(N2C[C@@H]3[C@](c4cc(F)ccc4F)(C2)N=C(N)N(C)S3(=O)=O)nc(C)c1F
InChIInChI=1S/C18H19F3N6O3S/c1-9-14(21)15(30-3)24-17(23-9)27-7-13-18(8-27,11-6-10(19)4-5-12(11)20)25-16(22)26(2)31(13,28)29/h4-6,13H,7-8H2,1-3H3,(H2,22,25)/t13-,18-/m1/s1
InChIKeyPJENNDSOZAYZKS-FZKQIMNGSA-N
MW456.45 g/mol
LogP0.88
Rot. Bonds3

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

(4aS,7aR)-4a-(2,5-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine (PubChem CID 71467455) has the molecular formula C18H19F3N6O3S and a molecular weight of 456.45 g/mol. Its IUPAC name is (4aS,7aR)-4a-(2,5-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine.

Molecular Properties

Compound Name(4aS,7aR)-4a-(2,5-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine
PubChem CID71467455
Molecular FormulaC18H19F3N6O3S
Molecular Weight456.45 g/mol
Exact Mass456.12
IUPAC Name(4aS,7aR)-4a-(2,5-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine
SMILESCOc1nc(N2C[C@@H]3[C@](c4cc(F)ccc4F)(C2)N=C(N)N(C)S3(=O)=O)nc(C)c1F
InChIInChI=1S/C18H19F3N6O3S/c1-9-14(21)15(30-3)24-17(23-9)27-7-13-18(8-27,11-6-10(19)4-5-12(11)20)25-16(22)26(2)31(13,28)29/h4-6,13H,7-8H2,1-3H3,(H2,22,25)/t13-,18-/m1/s1
InChIKeyPJENNDSOZAYZKS-FZKQIMNGSA-N
XLogP0.88
TPSA114.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4aS,7aR)-4a-(2,5-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-4a-(2,5-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine?
The IUPAC name of (4aS,7aR)-4a-(2,5-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine (CID 71467455) is (4aS,7aR)-4a-(2,5-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine.
What is the SMILES notation for (4aS,7aR)-4a-(2,5-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine?
The canonical SMILES for (4aS,7aR)-4a-(2,5-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine is COc1nc(N2C[C@@H]3[C@](c4cc(F)ccc4F)(C2)N=C(N)N(C)S3(=O)=O)nc(C)c1F.
What is the InChIKey of (4aS,7aR)-4a-(2,5-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine?
The InChIKey is PJENNDSOZAYZKS-FZKQIMNGSA-N. The full InChI is InChI=1S/C18H19F3N6O3S/c1-9-14(21)15(30-3)24-17(23-9)27-7-13-18(8-27,11-6-10(19)4-5-12(11)20)25-16(22)26(2)31(13,28)29/h4-6,13H,7-8H2,1-3H3,(H2,22,25)/t13-,18-/m1/s1.
What are the key properties of (4aS,7aR)-4a-(2,5-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine?
(4aS,7aR)-4a-(2,5-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine has a molecular weight of 456.45 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-4a-(2,5-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-methyl-1,1-dioxo-7,7a-dihydro-5H-pyrrolo[3,4-e][1,2,4]thiadiazin-3-amine is sourced from PubChem (CID 71467455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).