(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-prop-2-ynoyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;ethanimidamide;heptatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45-tricosayne;methane;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;hydrochloride

C141H77ClF6N12O6S3 — CID 157240951

About (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-prop-2-ynoyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;ethanimidamide;heptatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45-tricosayne;methane;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;hydrochloride

(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-prop-2-ynoyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;ethanimidamide;heptatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45-tricosayne;methane;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;hydrochloride (PubChem CID 157240951) has the molecular formula C141H77ClF6N12O6S3 and a molecular weight of 2280.89 g/mol. Its IUPAC name is (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-prop-2-ynoyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;ethanimidamide;heptatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45-tricosayne;methane;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;hydrochloride.

Molecular Properties

• Compound Name: (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-prop-2-ynoyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;ethanimidamide;heptatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45-tricosayne;methane;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;hydrochloride
• PubChem CID: 157240951
• Molecular Formula: C141H77ClF6N12O6S3
• Molecular Weight: 2280.89 g/mol
• Exact Mass: 2278.48
• IUPAC Name: (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-prop-2-ynoyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;ethanimidamide;heptatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45-tricosayne;methane;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;hydrochloride
• SMILES: C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC(=O)[C@H]1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@@]2(c2ccc(F)cc2F)CO1.Cc1nccc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)n1.Cc1nccc([C@H]2C[C@H]3CSC(NC(=O)c4ccccc4)=N[C@@]3(c3ccc(F)cc3F)CO2)n1.Cl.[H]/N=C(\C)N
• InChI: InChI=1S/C47H4.C25H22F2N4O2S.C25H4.C23H18F2N2O3S.C18H18F2N4OS.C2H6N2.CH4.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-15-28-10-9-21(29-15)22-11-17-13-34-24(30-23(32)16-5-3-2-4-6-16)31-25(17,14-33-22)19-8-7-18(26)12-20(19)27;1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;1-2-19(28)20-10-15-12-31-22(26-21(29)14-6-4-3-5-7-14)27-23(15,13-30-20)17-9-8-16(24)11-18(17)25;1-10-22-5-4-15(23-10)16-6-11-8-26-17(21)24-18(11,9-25-16)13-3-2-12(19)7-14(13)20;1-2(3)4;;/h1H,2H3;2-10,12,17,22H,11,13-14H2,1H3,(H,30,31,32);1H,2H3;1,3-9,11,15,20H,10,12-13H2,(H,26,27,29);2-5,7,11,16H,6,8-9H2,1H3,(H2,21,24);1H3,(H3,3,4);1H4;1H/t;17-,22+,25-;;15-,20+,23-;11-,16+,18-;;;/m.0.00.../s1
• InChIKey: MYBIKEPQNMFCTK-JXILKJGPSA-N
• XLogP: 13.36
• TPSA: 267.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2280.89
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-prop-2-ynoyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;ethanimidamide;heptatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45-tricosayne;methane;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;hydrochloride?

The IUPAC name of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-prop-2-ynoyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;ethanimidamide;heptatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45-tricosayne;methane;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;hydrochloride (CID 157240951) is (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-prop-2-ynoyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;ethanimidamide;heptatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45-tricosayne;methane;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;hydrochloride.

What is the SMILES notation for (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-prop-2-ynoyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;ethanimidamide;heptatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45-tricosayne;methane;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;hydrochloride?

The canonical SMILES for (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-prop-2-ynoyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;ethanimidamide;heptatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45-tricosayne;methane;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;hydrochloride is C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC(=O)[C@H]1C[C@H]2CSC(NC(=O)c3ccccc3)=N[C@@]2(c2ccc(F)cc2F)CO1.Cc1nccc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)n1.Cc1nccc([C@H]2C[C@H]3CSC(NC(=O)c4ccccc4)=N[C@@]3(c3ccc(F)cc3F)CO2)n1.Cl.[H]/N=C(\C)N.

What is the InChIKey of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-prop-2-ynoyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;ethanimidamide;heptatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45-tricosayne;methane;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;hydrochloride?

The InChIKey is MYBIKEPQNMFCTK-JXILKJGPSA-N. The full InChI is InChI=1S/C47H4.C25H22F2N4O2S.C25H4.C23H18F2N2O3S.C18H18F2N4OS.C2H6N2.CH4.ClH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-15-28-10-9-21(29-15)22-11-17-13-34-24(30-23(32)16-5-3-2-4-6-16)31-25(17,14-33-22)19-8-7-18(26)12-20(19)27;1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;1-2-19(28)20-10-15-12-31-22(26-21(29)14-6-4-3-5-7-14)27-23(15,13-30-20)17-9-8-16(24)11-18(17)25;1-10-22-5-4-15(23-10)16-6-11-8-26-17(21)24-18(11,9-25-16)13-3-2-12(19)7-14(13)20;1-2(3)4;;/h1H,2H3;2-10,12,17,22H,11,13-14H2,1H3,(H,30,31,32);1H,2H3;1,3-9,11,15,20H,10,12-13H2,(H,26,27,29);2-5,7,11,16H,6,8-9H2,1H3,(H2,21,24);1H3,(H3,3,4);1H4;1H/t;17-,22+,25-;;15-,20+,23-;11-,16+,18-;;;/m.0.00.../s1.

What are the key properties of (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-prop-2-ynoyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;ethanimidamide;heptatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45-tricosayne;methane;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;hydrochloride?

(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-prop-2-ynoyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;ethanimidamide;heptatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45-tricosayne;methane;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;hydrochloride has a molecular weight of 2280.89 g/mol, XLogP of 13.36, 8 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methylpyrimidin-4-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-prop-2-ynoyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;ethanimidamide;heptatetraconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45-tricosayne;methane;pentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecayne;hydrochloride is sourced from PubChem (CID 157240951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).