N-[2-(4-fluoro-2-methyl-5-nitroanilino)-4-(3-methylindol-1-yl)pyrimidin-5-yl]propanamide

C23H21FN6O3 — CID 159400210

About N-[2-(4-fluoro-2-methyl-5-nitroanilino)-4-(3-methylindol-1-yl)pyrimidin-5-yl]propanamide

N-[2-(4-fluoro-2-methyl-5-nitroanilino)-4-(3-methylindol-1-yl)pyrimidin-5-yl]propanamide (PubChem CID 159400210) has the molecular formula C23H21FN6O3 and a molecular weight of 448.46 g/mol. Its IUPAC name is N-[2-(4-fluoro-2-methyl-5-nitroanilino)-4-(3-methylindol-1-yl)pyrimidin-5-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-(4-fluoro-2-methyl-5-nitroanilino)-4-(3-methylindol-1-yl)pyrimidin-5-yl]propanamide
• PubChem CID: 159400210
• Molecular Formula: C23H21FN6O3
• Molecular Weight: 448.46 g/mol
• Exact Mass: 448.17
• IUPAC Name: N-[2-(4-fluoro-2-methyl-5-nitroanilino)-4-(3-methylindol-1-yl)pyrimidin-5-yl]propanamide
• SMILES: CCC(=O)Nc1cnc(Nc2cc([N+](=O)[O-])c(F)cc2C)nc1-n1cc(C)c2ccccc21
• InChI: InChI=1S/C23H21FN6O3/c1-4-21(31)26-18-11-25-23(27-17-10-20(30(32)33)16(24)9-13(17)2)28-22(18)29-12-14(3)15-7-5-6-8-19(15)29/h5-12H,4H2,1-3H3,(H,26,31)(H,25,27,28)
• InChIKey: XAVRGUQKJPOQFM-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 114.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.46
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-methyl-5-nitroanilino)-4-(3-methylindol-1-yl)pyrimidin-5-yl]propanamide?

The IUPAC name of N-[2-(4-fluoro-2-methyl-5-nitroanilino)-4-(3-methylindol-1-yl)pyrimidin-5-yl]propanamide (CID 159400210) is N-[2-(4-fluoro-2-methyl-5-nitroanilino)-4-(3-methylindol-1-yl)pyrimidin-5-yl]propanamide.

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

The canonical SMILES for N-[2-(4-fluoro-2-methyl-5-nitroanilino)-4-(3-methylindol-1-yl)pyrimidin-5-yl]propanamide is CCC(=O)Nc1cnc(Nc2cc([N+](=O)[O-])c(F)cc2C)nc1-n1cc(C)c2ccccc21.

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

The InChIKey is XAVRGUQKJPOQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O3/c1-4-21(31)26-18-11-25-23(27-17-10-20(30(32)33)16(24)9-13(17)2)28-22(18)29-12-14(3)15-7-5-6-8-19(15)29/h5-12H,4H2,1-3H3,(H,26,31)(H,25,27,28).

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

N-[2-(4-fluoro-2-methyl-5-nitroanilino)-4-(3-methylindol-1-yl)pyrimidin-5-yl]propanamide has a molecular weight of 448.46 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-fluoro-2-methyl-5-nitroanilino)-4-(3-methylindol-1-yl)pyrimidin-5-yl]propanamide is sourced from PubChem (CID 159400210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).