N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide

C25H25FN6O4 — CID 118618210

About N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide

N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide (PubChem CID 118618210) has the molecular formula C25H25FN6O4 and a molecular weight of 492.51 g/mol. Its IUPAC name is N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide
• PubChem CID: 118618210
• Molecular Formula: C25H25FN6O4
• Molecular Weight: 492.51 g/mol
• Exact Mass: 492.19
• IUPAC Name: N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide
• SMILES: COc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(N(C)C(=O)C(C)C)c(-c2cn(C)c3ccccc23)n1
• InChI: InChI=1S/C25H25FN6O4/c1-14(2)24(33)31(4)21-12-27-25(28-18-11-20(32(34)35)17(26)10-22(18)36-5)29-23(21)16-13-30(3)19-9-7-6-8-15(16)19/h6-14H,1-5H3,(H,27,28,29)
• InChIKey: JIYHYPGOJRWNAZ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 115.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.51
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide?

The IUPAC name of N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide (CID 118618210) is N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide.

What is the SMILES notation for N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide?

The canonical SMILES for N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide is COc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(N(C)C(=O)C(C)C)c(-c2cn(C)c3ccccc23)n1.

What is the InChIKey of N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide?

The InChIKey is JIYHYPGOJRWNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O4/c1-14(2)24(33)31(4)21-12-27-25(28-18-11-20(32(34)35)17(26)10-22(18)36-5)29-23(21)16-13-30(3)19-9-7-6-8-15(16)19/h6-14H,1-5H3,(H,27,28,29).

What are the key properties of N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide?

N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide has a molecular weight of 492.51 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 118618210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).