(4aS,7R,8aR)-4a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine

C19H21F2N5O5S — CID 130302452

IUPAC(4aS,7R,8aR)-4a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine
SMILESCOC[C@H]1C[C@@H]2[C@](c3cc(Oc4ncncc4F)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O
InChIInChI=1S/C19H21F2N5O5S/c1-26-18(22)25-19(9-30-12(8-29-2)6-16(19)32(26,27)28)13-5-11(3-4-14(13)20)31-17-15(21)7-23-10-24-17/h3-5,7,10,12,16H,6,8-9H2,1-2H3,(H2,22,25)/t12-,16-,19-/m1/s1
InChIKeyXBFTYZYAZCATII-SMNXXWJPSA-N
MW469.47 g/mol
LogP1.14
Rot. Bonds5

About (4aS,7R,8aR)-4a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine

(4aS,7R,8aR)-4a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine (PubChem CID 130302452) has the molecular formula C19H21F2N5O5S and a molecular weight of 469.47 g/mol. Its IUPAC name is (4aS,7R,8aR)-4a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine.

Molecular Properties

Compound Name(4aS,7R,8aR)-4a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine
PubChem CID130302452
Molecular FormulaC19H21F2N5O5S
Molecular Weight469.47 g/mol
Exact Mass469.12
IUPAC Name(4aS,7R,8aR)-4a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine
SMILESCOC[C@H]1C[C@@H]2[C@](c3cc(Oc4ncncc4F)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O
InChIInChI=1S/C19H21F2N5O5S/c1-26-18(22)25-19(9-30-12(8-29-2)6-16(19)32(26,27)28)13-5-11(3-4-14(13)20)31-17-15(21)7-23-10-24-17/h3-5,7,10,12,16H,6,8-9H2,1-2H3,(H2,22,25)/t12-,16-,19-/m1/s1
InChIKeyXBFTYZYAZCATII-SMNXXWJPSA-N
XLogP1.14
TPSA129.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R,8aR)-4a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine?
The IUPAC name of (4aS,7R,8aR)-4a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine (CID 130302452) is (4aS,7R,8aR)-4a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine.
What is the SMILES notation for (4aS,7R,8aR)-4a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine?
The canonical SMILES for (4aS,7R,8aR)-4a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine is COC[C@H]1C[C@@H]2[C@](c3cc(Oc4ncncc4F)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O.
What is the InChIKey of (4aS,7R,8aR)-4a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine?
The InChIKey is XBFTYZYAZCATII-SMNXXWJPSA-N. The full InChI is InChI=1S/C19H21F2N5O5S/c1-26-18(22)25-19(9-30-12(8-29-2)6-16(19)32(26,27)28)13-5-11(3-4-14(13)20)31-17-15(21)7-23-10-24-17/h3-5,7,10,12,16H,6,8-9H2,1-2H3,(H2,22,25)/t12-,16-,19-/m1/s1.
What are the key properties of (4aS,7R,8aR)-4a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine?
(4aS,7R,8aR)-4a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine has a molecular weight of 469.47 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,8aR)-4a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine is sourced from PubChem (CID 130302452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).