6-bromo-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methylpyrido[2,3-d]pyrimidin-7-one

C20H24BrN7O4 — CID 171500377

About 6-bromo-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methylpyrido[2,3-d]pyrimidin-7-one

6-bromo-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 171500377) has the molecular formula C20H24BrN7O4 and a molecular weight of 506.36 g/mol. Its IUPAC name is 6-bromo-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-bromo-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 171500377
• Molecular Formula: C20H24BrN7O4
• Molecular Weight: 506.36 g/mol
• Exact Mass: 505.11
• IUPAC Name: 6-bromo-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
• SMILES: COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc2cc(Br)c(=O)n(C)c2n1
• InChI: InChI=1S/C20H24BrN7O4/c1-25(2)6-7-26(3)15-10-17(32-5)14(9-16(15)28(30)31)23-20-22-11-12-8-13(21)19(29)27(4)18(12)24-20/h8-11H,6-7H2,1-5H3,(H,22,23,24)
• InChIKey: CYIBWSIXAZYCES-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 118.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.36
LogP ≤ 5	2.75
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 6-bromo-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-bromo-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methylpyrido[2,3-d]pyrimidin-7-one (CID 171500377) is 6-bromo-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-bromo-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-bromo-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methylpyrido[2,3-d]pyrimidin-7-one is COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc2cc(Br)c(=O)n(C)c2n1.

What is the InChIKey of 6-bromo-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is CYIBWSIXAZYCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN7O4/c1-25(2)6-7-26(3)15-10-17(32-5)14(9-16(15)28(30)31)23-20-22-11-12-8-13(21)19(29)27(4)18(12)24-20/h8-11H,6-7H2,1-5H3,(H,22,23,24).

What are the key properties of 6-bromo-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methylpyrido[2,3-d]pyrimidin-7-one?

6-bromo-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 506.36 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 171500377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).