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-carbohydrazide

C28H33N9O4 — CID 118514909

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-carbohydrazide

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-carbohydrazide (PubChem CID 118514909) has the molecular formula C28H33N9O4 and a molecular weight of 559.63 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-carbohydrazide.

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-carbohydrazide
• PubChem CID: 118514909
• Molecular Formula: C28H33N9O4
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.27
• 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-carbohydrazide
• SMILES: COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(C(=O)NN)c(-c2cn3c4c(cccc24)CCC3)n1
• InChI: InChI=1S/C28H33N9O4/c1-34(2)11-12-35(3)22-14-24(41-4)21(13-23(22)37(39)40)31-28-30-15-19(27(38)33-29)25(32-28)20-16-36-10-6-8-17-7-5-9-18(20)26(17)36/h5,7,9,13-16H,6,8,10-12,29H2,1-4H3,(H,33,38)(H,30,31,32)
• InChIKey: GIGOKTKHRLJQHC-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 156.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 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-carbohydrazide?

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-carbohydrazide (CID 118514909) 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-carbohydrazide.

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-carbohydrazide?

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-carbohydrazide is COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(C(=O)NN)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-carbohydrazide?

The InChIKey is GIGOKTKHRLJQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O4/c1-34(2)11-12-35(3)22-14-24(41-4)21(13-23(22)37(39)40)31-28-30-15-19(27(38)33-29)25(32-28)20-16-36-10-6-8-17-7-5-9-18(20)26(17)36/h5,7,9,13-16H,6,8,10-12,29H2,1-4H3,(H,33,38)(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-carbohydrazide?

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-carbohydrazide has a molecular weight of 559.63 g/mol, XLogP of 3.31, 10 rotatable bonds, 3 hydrogen bond donors, and 11 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-carbohydrazide is sourced from PubChem (CID 118514909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).