(9S)-7-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-9-(2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,8,9-tetrahydro-1,2,4,7-thiatriazonin-3-amine

C18H22F2N6O3S — CID 89037243

IUPAC(9S)-7-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-9-(2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,8,9-tetrahydro-1,2,4,7-thiatriazonin-3-amine
SMILESCOc1nc(N2CC/N=C(/N)N(C)S(=O)(=O)[C@@H](c3ccccc3F)C2)nc(C)c1F
InChIInChI=1S/C18H22F2N6O3S/c1-11-15(20)16(29-3)24-18(23-11)26-9-8-22-17(21)25(2)30(27,28)14(10-26)12-6-4-5-7-13(12)19/h4-7,14H,8-10H2,1-3H3,(H2,21,22)/t14-/m1/s1
InChIKeyQTUAICPGEQAJOA-CQSZACIVSA-N
MW440.48 g/mol
LogP1.21
Rot. Bonds3

About (9S)-7-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-9-(2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,8,9-tetrahydro-1,2,4,7-thiatriazonin-3-amine

(9S)-7-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-9-(2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,8,9-tetrahydro-1,2,4,7-thiatriazonin-3-amine (PubChem CID 89037243) has the molecular formula C18H22F2N6O3S and a molecular weight of 440.48 g/mol. Its IUPAC name is (9S)-7-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-9-(2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,8,9-tetrahydro-1,2,4,7-thiatriazonin-3-amine.

Molecular Properties

Compound Name(9S)-7-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-9-(2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,8,9-tetrahydro-1,2,4,7-thiatriazonin-3-amine
PubChem CID89037243
Molecular FormulaC18H22F2N6O3S
Molecular Weight440.48 g/mol
Exact Mass440.14
IUPAC Name(9S)-7-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-9-(2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,8,9-tetrahydro-1,2,4,7-thiatriazonin-3-amine
SMILESCOc1nc(N2CC/N=C(/N)N(C)S(=O)(=O)[C@@H](c3ccccc3F)C2)nc(C)c1F
InChIInChI=1S/C18H22F2N6O3S/c1-11-15(20)16(29-3)24-18(23-11)26-9-8-22-17(21)25(2)30(27,28)14(10-26)12-6-4-5-7-13(12)19/h4-7,14H,8-10H2,1-3H3,(H2,21,22)/t14-/m1/s1
InChIKeyQTUAICPGEQAJOA-CQSZACIVSA-N
XLogP1.21
TPSA114.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (9S)-7-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-9-(2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,8,9-tetrahydro-1,2,4,7-thiatriazonin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-7-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-9-(2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,8,9-tetrahydro-1,2,4,7-thiatriazonin-3-amine?
The IUPAC name of (9S)-7-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-9-(2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,8,9-tetrahydro-1,2,4,7-thiatriazonin-3-amine (CID 89037243) is (9S)-7-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-9-(2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,8,9-tetrahydro-1,2,4,7-thiatriazonin-3-amine.
What is the SMILES notation for (9S)-7-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-9-(2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,8,9-tetrahydro-1,2,4,7-thiatriazonin-3-amine?
The canonical SMILES for (9S)-7-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-9-(2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,8,9-tetrahydro-1,2,4,7-thiatriazonin-3-amine is COc1nc(N2CC/N=C(/N)N(C)S(=O)(=O)[C@@H](c3ccccc3F)C2)nc(C)c1F.
What is the InChIKey of (9S)-7-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-9-(2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,8,9-tetrahydro-1,2,4,7-thiatriazonin-3-amine?
The InChIKey is QTUAICPGEQAJOA-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22F2N6O3S/c1-11-15(20)16(29-3)24-18(23-11)26-9-8-22-17(21)25(2)30(27,28)14(10-26)12-6-4-5-7-13(12)19/h4-7,14H,8-10H2,1-3H3,(H2,21,22)/t14-/m1/s1.
What are the key properties of (9S)-7-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-9-(2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,8,9-tetrahydro-1,2,4,7-thiatriazonin-3-amine?
(9S)-7-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-9-(2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,8,9-tetrahydro-1,2,4,7-thiatriazonin-3-amine has a molecular weight of 440.48 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-7-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-9-(2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,8,9-tetrahydro-1,2,4,7-thiatriazonin-3-amine is sourced from PubChem (CID 89037243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).