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

C25H28N8O4 — CID 171500385

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

2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methyl-6-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 171500385) has the molecular formula C25H28N8O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methyl-6-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methyl-6-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 171500385
• Molecular Formula: C25H28N8O4
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.22
• IUPAC Name: 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methyl-6-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one
• SMILES: COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc2cc(-c3ccncc3)c(=O)n(C)c2n1
• InChI: InChI=1S/C25H28N8O4/c1-30(2)10-11-31(3)20-14-22(37-5)19(13-21(20)33(35)36)28-25-27-15-17-12-18(16-6-8-26-9-7-16)24(34)32(4)23(17)29-25/h6-9,12-15H,10-11H2,1-5H3,(H,27,28,29)
• InChIKey: SCCBCRPWMKSULJ-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 131.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methyl-6-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methyl-6-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one (CID 171500385) is 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methyl-6-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one.

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

The canonical SMILES for 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methyl-6-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one is COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc2cc(-c3ccncc3)c(=O)n(C)c2n1.

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

The InChIKey is SCCBCRPWMKSULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O4/c1-30(2)10-11-31(3)20-14-22(37-5)19(13-21(20)33(35)36)28-25-27-15-17-12-18(16-6-8-26-9-7-16)24(34)32(4)23(17)29-25/h6-9,12-15H,10-11H2,1-5H3,(H,27,28,29).

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

2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methyl-6-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 504.55 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-8-methyl-6-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 171500385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).