4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidine-5-carbonitrile

C28H30N8O3 — CID 129206423

About 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidine-5-carbonitrile

4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidine-5-carbonitrile (PubChem CID 129206423) has the molecular formula C28H30N8O3 and a molecular weight of 526.60 g/mol. Its IUPAC name is 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidine-5-carbonitrile
• PubChem CID: 129206423
• Molecular Formula: C28H30N8O3
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.24
• IUPAC Name: 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidine-5-carbonitrile
• SMILES: COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(C#N)c(-c2cn3c4c(cccc24)CCC3)n1
• InChI: InChI=1S/C28H30N8O3/c1-33(2)11-12-34(3)23-14-25(39-4)22(13-24(23)36(37)38)31-28-30-16-19(15-29)26(32-28)21-17-35-10-6-8-18-7-5-9-20(21)27(18)35/h5,7,9,13-14,16-17H,6,8,10-12H2,1-4H3,(H,30,31,32)
• InChIKey: OTYCXFLKGAPZTJ-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 125.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidine-5-carbonitrile (CID 129206423) is 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidine-5-carbonitrile is COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(C#N)c(-c2cn3c4c(cccc24)CCC3)n1.

What is the InChIKey of 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidine-5-carbonitrile?

The InChIKey is OTYCXFLKGAPZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O3/c1-33(2)11-12-34(3)23-14-25(39-4)22(13-24(23)36(37)38)31-28-30-16-19(15-29)26(32-28)21-17-35-10-6-8-18-7-5-9-20(21)27(18)35/h5,7,9,13-14,16-17H,6,8,10-12H2,1-4H3,(H,30,31,32).

What are the key properties of 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidine-5-carbonitrile?

4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidine-5-carbonitrile has a molecular weight of 526.60 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 129206423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).