1-N-[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-4-N-[2-[methyl(trideuteriomethyl)amino]ethyl]-5-nitrobenzene-1,4-diamine;1-N-[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-5-nitro-4-N-propylbenzene-1,4-diamine;methane

C53H61Cl2N13O6 — CID 160645346

About 1-N-[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-4-N-[2-[methyl(trideuteriomethyl)amino]ethyl]-5-nitrobenzene-1,4-diamine;1-N-[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-5-nitro-4-N-propylbenzene-1,4-diamine;methane

1-N-[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-4-N-[2-[methyl(trideuteriomethyl)amino]ethyl]-5-nitrobenzene-1,4-diamine;1-N-[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-5-nitro-4-N-propylbenzene-1,4-diamine;methane (PubChem CID 160645346) has the molecular formula C53H61Cl2N13O6 and a molecular weight of 1050.08 g/mol. Its IUPAC name is 1-N-[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-4-N-[2-[methyl(trideuteriomethyl)amino]ethyl]-5-nitrobenzene-1,4-diamine;1-N-[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-5-nitro-4-N-propylbenzene-1,4-diamine;methane.

Molecular Properties

• Compound Name: 1-N-[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-4-N-[2-[methyl(trideuteriomethyl)amino]ethyl]-5-nitrobenzene-1,4-diamine;1-N-[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-5-nitro-4-N-propylbenzene-1,4-diamine;methane
• PubChem CID: 160645346
• Molecular Formula: C53H61Cl2N13O6
• Molecular Weight: 1050.08 g/mol
• Exact Mass: 1048.44
• IUPAC Name: 1-N-[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-4-N-[2-[methyl(trideuteriomethyl)amino]ethyl]-5-nitrobenzene-1,4-diamine;1-N-[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-5-nitro-4-N-propylbenzene-1,4-diamine;methane
• SMILES: C.C.CCCN(C)c1cc(C)c(Nc2ncc(Cl)c(-c3cn4c5c(cccc35)OCC4)n2)cc1[N+](=O)[O-].[2H]C([2H])([2H])N(C)CCN(C)c1cc(C)c(Nc2ncc(Cl)c(-c3cn4c5c(cccc35)OCC4)n2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C26H28ClN7O3.C25H25ClN6O3.2CH4/c1-16-12-21(32(4)9-8-31(2)3)22(34(35)36)13-20(16)29-26-28-14-19(27)24(30-26)18-15-33-10-11-37-23-7-5-6-17(18)25(23)33;1-4-8-30(3)20-11-15(2)19(12-21(20)32(33)34)28-25-27-13-18(26)23(29-25)17-14-31-9-10-35-22-7-5-6-16(17)24(22)31;;/h5-7,12-15H,8-11H2,1-4H3,(H,28,29,30);5-7,11-14H,4,8-10H2,1-3H3,(H,27,28,29);2*1H4/i2D3
• InChIKey: RJSHFLMTGWJUMS-AMIQLMFASA-N
• XLogP: 12.32
• TPSA: 199.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.08
LogP ≤ 5	12.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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 1-N-[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-4-N-[2-[methyl(trideuteriomethyl)amino]ethyl]-5-nitrobenzene-1,4-diamine;1-N-[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-5-nitro-4-N-propylbenzene-1,4-diamine;methane?

The IUPAC name of 1-N-[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-4-N-[2-[methyl(trideuteriomethyl)amino]ethyl]-5-nitrobenzene-1,4-diamine;1-N-[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-5-nitro-4-N-propylbenzene-1,4-diamine;methane (CID 160645346) is 1-N-[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-4-N-[2-[methyl(trideuteriomethyl)amino]ethyl]-5-nitrobenzene-1,4-diamine;1-N-[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-5-nitro-4-N-propylbenzene-1,4-diamine;methane.

What is the SMILES notation for 1-N-[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-4-N-[2-[methyl(trideuteriomethyl)amino]ethyl]-5-nitrobenzene-1,4-diamine;1-N-[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-5-nitro-4-N-propylbenzene-1,4-diamine;methane?

The canonical SMILES for 1-N-[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-4-N-[2-[methyl(trideuteriomethyl)amino]ethyl]-5-nitrobenzene-1,4-diamine;1-N-[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-5-nitro-4-N-propylbenzene-1,4-diamine;methane is C.C.CCCN(C)c1cc(C)c(Nc2ncc(Cl)c(-c3cn4c5c(cccc35)OCC4)n2)cc1[N+](=O)[O-].[2H]C([2H])([2H])N(C)CCN(C)c1cc(C)c(Nc2ncc(Cl)c(-c3cn4c5c(cccc35)OCC4)n2)cc1[N+](=O)[O-].

What is the InChIKey of 1-N-[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-4-N-[2-[methyl(trideuteriomethyl)amino]ethyl]-5-nitrobenzene-1,4-diamine;1-N-[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-5-nitro-4-N-propylbenzene-1,4-diamine;methane?

The InChIKey is RJSHFLMTGWJUMS-AMIQLMFASA-N. The full InChI is InChI=1S/C26H28ClN7O3.C25H25ClN6O3.2CH4/c1-16-12-21(32(4)9-8-31(2)3)22(34(35)36)13-20(16)29-26-28-14-19(27)24(30-26)18-15-33-10-11-37-23-7-5-6-17(18)25(23)33;1-4-8-30(3)20-11-15(2)19(12-21(20)32(33)34)28-25-27-13-18(26)23(29-25)17-14-31-9-10-35-22-7-5-6-16(17)24(22)31;;/h5-7,12-15H,8-11H2,1-4H3,(H,28,29,30);5-7,11-14H,4,8-10H2,1-3H3,(H,27,28,29);2*1H4/i2D3;;;.

What are the key properties of 1-N-[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-4-N-[2-[methyl(trideuteriomethyl)amino]ethyl]-5-nitrobenzene-1,4-diamine;1-N-[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-5-nitro-4-N-propylbenzene-1,4-diamine;methane?

1-N-[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-4-N-[2-[methyl(trideuteriomethyl)amino]ethyl]-5-nitrobenzene-1,4-diamine;1-N-[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-5-nitro-4-N-propylbenzene-1,4-diamine;methane has a molecular weight of 1050.08 g/mol, XLogP of 12.32, 16 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-4-N-[2-[methyl(trideuteriomethyl)amino]ethyl]-5-nitrobenzene-1,4-diamine;1-N-[5-chloro-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidin-2-yl]-4-N,2-dimethyl-5-nitro-4-N-propylbenzene-1,4-diamine;methane is sourced from PubChem (CID 160645346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).