4-[1-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2-oxoquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C24H22F3N5O5 — CID 175498908

About 4-[1-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2-oxoquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[1-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2-oxoquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 175498908) has the molecular formula C24H22F3N5O5 and a molecular weight of 517.46 g/mol. Its IUPAC name is 4-[1-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2-oxoquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[1-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2-oxoquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
• PubChem CID: 175498908
• Molecular Formula: C24H22F3N5O5
• Molecular Weight: 517.46 g/mol
• Exact Mass: 517.16
• IUPAC Name: 4-[1-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2-oxoquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
• SMILES: CC(Nc1nc(=O)n(C)c2ccc(C3=CCN(C(=O)O)CC3)cc12)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
• InChI: InChI=1S/C24H22F3N5O5/c1-13(16-9-17(24(25,26)27)12-18(10-16)32(36)37)28-21-19-11-15(3-4-20(19)30(2)22(33)29-21)14-5-7-31(8-6-14)23(34)35/h3-5,9-13H,6-8H2,1-2H3,(H,34,35)(H,28,29,33)
• InChIKey: YOWRGCQZZJDXQM-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 130.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.46
LogP ≤ 5	4.80
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 4-[1-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2-oxoquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?

The IUPAC name of 4-[1-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2-oxoquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 175498908) is 4-[1-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2-oxoquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

What is the SMILES notation for 4-[1-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2-oxoquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?

The canonical SMILES for 4-[1-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2-oxoquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is CC(Nc1nc(=O)n(C)c2ccc(C3=CCN(C(=O)O)CC3)cc12)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1.

What is the InChIKey of 4-[1-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2-oxoquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?

The InChIKey is YOWRGCQZZJDXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O5/c1-13(16-9-17(24(25,26)27)12-18(10-16)32(36)37)28-21-19-11-15(3-4-20(19)30(2)22(33)29-21)14-5-7-31(8-6-14)23(34)35/h3-5,9-13H,6-8H2,1-2H3,(H,34,35)(H,28,29,33).

What are the key properties of 4-[1-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2-oxoquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?

4-[1-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2-oxoquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 517.46 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-methyl-4-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2-oxoquinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 175498908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).