2-N-[(4aS)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;(4aS)-8-nitro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;tert-butyl (4aS)-8-amino-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;tert-butyl (4aS)-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,5-dichloro-N-(2-dimethylphosphorylphenyl)pyrimidin-4-amine;methane;methanol;2-methoxyethanol;sulfane

C93H137Cl3N18O22P2S4 — CID 165006684

About 2-N-[(4aS)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;(4aS)-8-nitro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;tert-butyl (4aS)-8-amino-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;tert-butyl (4aS)-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,5-dichloro-N-(2-dimethylphosphorylphenyl)pyrimidin-4-amine;methane;methanol;2-methoxyethanol;sulfane

2-N-[(4aS)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;(4aS)-8-nitro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;tert-butyl (4aS)-8-amino-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;tert-butyl (4aS)-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,5-dichloro-N-(2-dimethylphosphorylphenyl)pyrimidin-4-amine;methane;methanol;2-methoxyethanol;sulfane (PubChem CID 165006684) has the molecular formula C93H137Cl3N18O22P2S4 and a molecular weight of 2155.80 g/mol. Its IUPAC name is 2-N-[(4aS)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;(4aS)-8-nitro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;tert-butyl (4aS)-8-amino-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;tert-butyl (4aS)-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,5-dichloro-N-(2-dimethylphosphorylphenyl)pyrimidin-4-amine;methane;methanol;2-methoxyethanol;sulfane.

Molecular Properties

• Compound Name: 2-N-[(4aS)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;(4aS)-8-nitro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;tert-butyl (4aS)-8-amino-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;tert-butyl (4aS)-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,5-dichloro-N-(2-dimethylphosphorylphenyl)pyrimidin-4-amine;methane;methanol;2-methoxyethanol;sulfane
• PubChem CID: 165006684
• Molecular Formula: C93H137Cl3N18O22P2S4
• Molecular Weight: 2155.80 g/mol
• Exact Mass: 2152.76
• IUPAC Name: 2-N-[(4aS)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;(4aS)-8-nitro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;tert-butyl (4aS)-8-amino-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;tert-butyl (4aS)-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,5-dichloro-N-(2-dimethylphosphorylphenyl)pyrimidin-4-amine;methane;methanol;2-methoxyethanol;sulfane
• SMILES: C.CC(C)(C)OC(=O)N1CCN2c3ccc(N)cc3OC[C@@H]2C1.CC(C)(C)OC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3OC[C@@H]2C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CO.COCCO.CP(C)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.CP(C)(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)OC[C@@H]2CNCCN32)ncc1Cl.O=[N+]([O-])c1ccc2c(c1)OC[C@@H]1CNCCN21.S.S.S.S
• InChI: InChI=1S/C23H26ClN6O2P.C16H21N3O5.C16H23N3O3.C12H12Cl2N3OP.C11H13N3O3.C10H18O5.C3H8O2.CH4O.CH4.4H2S/c1-33(2,31)21-6-4-3-5-18(21)28-22-17(24)13-26-23(29-22)27-15-7-8-19-20(11-15)32-14-16-12-25-9-10-30(16)19;1-16(2,3)24-15(20)17-6-7-18-12(9-17)10-23-14-8-11(19(21)22)4-5-13(14)18;1-16(2,3)22-15(20)18-6-7-19-12(9-18)10-21-14-8-11(17)4-5-13(14)19;1-19(2,18)10-6-4-3-5-9(10)16-11-8(13)7-15-12(14)17-11;15-14(16)8-1-2-10-11(5-8)17-7-9-6-12-3-4-13(9)10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-5-3-2-4;1-2;;;;;/h3-8,11,13,16,25H,9-10,12,14H2,1-2H3,(H2,26,27,28,29);4-5,8,12H,6-7,9-10H2,1-3H3;4-5,8,12H,6-7,9-10,17H2,1-3H3;3-7H,1-2H3,(H,15,16,17);1-2,5,9,12H,3-4,6-7H2;1-6H3;4H,2-3H2,1H3;2H,1H3;1H4;4*1H2/t16-;2*12-;;9-;;;;;;;;/m000.0......../s1
• InChIKey: JBNJRUPIXKFFRB-IIKSKTOISA-N
• XLogP: 16.27
• TPSA: 478.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 12
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2155.80
LogP ≤ 5	16.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4aS)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;(4aS)-8-nitro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;tert-butyl (4aS)-8-amino-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;tert-butyl (4aS)-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,5-dichloro-N-(2-dimethylphosphorylphenyl)pyrimidin-4-amine;methane;methanol;2-methoxyethanol;sulfane?

The IUPAC name of 2-N-[(4aS)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;(4aS)-8-nitro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;tert-butyl (4aS)-8-amino-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;tert-butyl (4aS)-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,5-dichloro-N-(2-dimethylphosphorylphenyl)pyrimidin-4-amine;methane;methanol;2-methoxyethanol;sulfane (CID 165006684) is 2-N-[(4aS)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;(4aS)-8-nitro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;tert-butyl (4aS)-8-amino-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;tert-butyl (4aS)-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,5-dichloro-N-(2-dimethylphosphorylphenyl)pyrimidin-4-amine;methane;methanol;2-methoxyethanol;sulfane.

What is the SMILES notation for 2-N-[(4aS)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;(4aS)-8-nitro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;tert-butyl (4aS)-8-amino-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;tert-butyl (4aS)-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,5-dichloro-N-(2-dimethylphosphorylphenyl)pyrimidin-4-amine;methane;methanol;2-methoxyethanol;sulfane?

The canonical SMILES for 2-N-[(4aS)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;(4aS)-8-nitro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;tert-butyl (4aS)-8-amino-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;tert-butyl (4aS)-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,5-dichloro-N-(2-dimethylphosphorylphenyl)pyrimidin-4-amine;methane;methanol;2-methoxyethanol;sulfane is C.CC(C)(C)OC(=O)N1CCN2c3ccc(N)cc3OC[C@@H]2C1.CC(C)(C)OC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3OC[C@@H]2C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CO.COCCO.CP(C)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl.CP(C)(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)OC[C@@H]2CNCCN32)ncc1Cl.O=[N+]([O-])c1ccc2c(c1)OC[C@@H]1CNCCN21.S.S.S.S.

What is the InChIKey of 2-N-[(4aS)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;(4aS)-8-nitro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;tert-butyl (4aS)-8-amino-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;tert-butyl (4aS)-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,5-dichloro-N-(2-dimethylphosphorylphenyl)pyrimidin-4-amine;methane;methanol;2-methoxyethanol;sulfane?

The InChIKey is JBNJRUPIXKFFRB-IIKSKTOISA-N. The full InChI is InChI=1S/C23H26ClN6O2P.C16H21N3O5.C16H23N3O3.C12H12Cl2N3OP.C11H13N3O3.C10H18O5.C3H8O2.CH4O.CH4.4H2S/c1-33(2,31)21-6-4-3-5-18(21)28-22-17(24)13-26-23(29-22)27-15-7-8-19-20(11-15)32-14-16-12-25-9-10-30(16)19;1-16(2,3)24-15(20)17-6-7-18-12(9-17)10-23-14-8-11(19(21)22)4-5-13(14)18;1-16(2,3)22-15(20)18-6-7-19-12(9-18)10-21-14-8-11(17)4-5-13(14)19;1-19(2,18)10-6-4-3-5-9(10)16-11-8(13)7-15-12(14)17-11;15-14(16)8-1-2-10-11(5-8)17-7-9-6-12-3-4-13(9)10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-5-3-2-4;1-2;;;;;/h3-8,11,13,16,25H,9-10,12,14H2,1-2H3,(H2,26,27,28,29);4-5,8,12H,6-7,9-10H2,1-3H3;4-5,8,12H,6-7,9-10,17H2,1-3H3;3-7H,1-2H3,(H,15,16,17);1-2,5,9,12H,3-4,6-7H2;1-6H3;4H,2-3H2,1H3;2H,1H3;1H4;4*1H2/t16-;2*12-;;9-;;;;;;;;/m000.0......../s1.

What are the key properties of 2-N-[(4aS)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;(4aS)-8-nitro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;tert-butyl (4aS)-8-amino-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;tert-butyl (4aS)-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,5-dichloro-N-(2-dimethylphosphorylphenyl)pyrimidin-4-amine;methane;methanol;2-methoxyethanol;sulfane?

2-N-[(4aS)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;(4aS)-8-nitro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;tert-butyl (4aS)-8-amino-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;tert-butyl (4aS)-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,5-dichloro-N-(2-dimethylphosphorylphenyl)pyrimidin-4-amine;methane;methanol;2-methoxyethanol;sulfane has a molecular weight of 2155.80 g/mol, XLogP of 16.27, 12 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(4aS)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;(4aS)-8-nitro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;tert-butyl (4aS)-8-amino-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;tert-butyl (4aS)-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,5-dichloro-N-(2-dimethylphosphorylphenyl)pyrimidin-4-amine;methane;methanol;2-methoxyethanol;sulfane is sourced from PubChem (CID 165006684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).