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

C29H33N7O4 — CID 144961179

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-ethyl-5-nitroanilino]pyrimidine-5-carboxylic acid

4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-ethyl-5-nitroanilino]pyrimidine-5-carboxylic acid (PubChem CID 144961179) has the molecular formula C29H33N7O4 and a molecular weight of 543.63 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-ethyl-5-nitroanilino]pyrimidine-5-carboxylic acid.

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-ethyl-5-nitroanilino]pyrimidine-5-carboxylic acid
• PubChem CID: 144961179
• Molecular Formula: C29H33N7O4
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.26
• 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-ethyl-5-nitroanilino]pyrimidine-5-carboxylic acid
• SMILES: CCc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(C(=O)O)c(-c2cn3c4c(cccc24)CCC3)n1
• InChI: InChI=1S/C29H33N7O4/c1-5-18-14-24(34(4)13-12-33(2)3)25(36(39)40)15-23(18)31-29-30-16-21(28(37)38)26(32-29)22-17-35-11-7-9-19-8-6-10-20(22)27(19)35/h6,8,10,14-17H,5,7,9,11-13H2,1-4H3,(H,37,38)(H,30,31,32)
• InChIKey: AENYJKGVEALCAF-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 129.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

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-ethyl-5-nitroanilino]pyrimidine-5-carboxylic acid (CID 144961179) 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-ethyl-5-nitroanilino]pyrimidine-5-carboxylic acid.

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-ethyl-5-nitroanilino]pyrimidine-5-carboxylic acid?

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-ethyl-5-nitroanilino]pyrimidine-5-carboxylic acid is CCc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(C(=O)O)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-ethyl-5-nitroanilino]pyrimidine-5-carboxylic acid?

The InChIKey is AENYJKGVEALCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O4/c1-5-18-14-24(34(4)13-12-33(2)3)25(36(39)40)15-23(18)31-29-30-16-21(28(37)38)26(32-29)22-17-35-11-7-9-19-8-6-10-20(22)27(19)35/h6,8,10,14-17H,5,7,9,11-13H2,1-4H3,(H,37,38)(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-ethyl-5-nitroanilino]pyrimidine-5-carboxylic acid?

4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-ethyl-5-nitroanilino]pyrimidine-5-carboxylic acid has a molecular weight of 543.63 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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-ethyl-5-nitroanilino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 144961179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).