2-ethenyl-6,7-dimethoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine

C21H19F3N4O4 — CID 169132985

About 2-ethenyl-6,7-dimethoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine

2-ethenyl-6,7-dimethoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine (PubChem CID 169132985) has the molecular formula C21H19F3N4O4 and a molecular weight of 448.40 g/mol. Its IUPAC name is 2-ethenyl-6,7-dimethoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: 2-ethenyl-6,7-dimethoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
• PubChem CID: 169132985
• Molecular Formula: C21H19F3N4O4
• Molecular Weight: 448.40 g/mol
• Exact Mass: 448.14
• IUPAC Name: 2-ethenyl-6,7-dimethoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
• SMILES: C=Cc1nc(N[C@H](C)c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c2cc(OC)c(OC)cc2n1
• InChI: InChI=1S/C21H19F3N4O4/c1-5-19-26-16-10-18(32-4)17(31-3)9-15(16)20(27-19)25-11(2)12-6-13(21(22,23)24)8-14(7-12)28(29)30/h5-11H,1H2,2-4H3,(H,25,26,27)/t11-/m1/s1
• InChIKey: ZSVDRSWROONFAJ-LLVKDONJSA-N
• XLogP: 5.39
• TPSA: 99.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.40
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
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 2-ethenyl-6,7-dimethoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine?

The IUPAC name of 2-ethenyl-6,7-dimethoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine (CID 169132985) is 2-ethenyl-6,7-dimethoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine.

What is the SMILES notation for 2-ethenyl-6,7-dimethoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine?

The canonical SMILES for 2-ethenyl-6,7-dimethoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine is C=Cc1nc(N[C@H](C)c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)c2cc(OC)c(OC)cc2n1.

What is the InChIKey of 2-ethenyl-6,7-dimethoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine?

The InChIKey is ZSVDRSWROONFAJ-LLVKDONJSA-N. The full InChI is InChI=1S/C21H19F3N4O4/c1-5-19-26-16-10-18(32-4)17(31-3)9-15(16)20(27-19)25-11(2)12-6-13(21(22,23)24)8-14(7-12)28(29)30/h5-11H,1H2,2-4H3,(H,25,26,27)/t11-/m1/s1.

What are the key properties of 2-ethenyl-6,7-dimethoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine?

2-ethenyl-6,7-dimethoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine has a molecular weight of 448.40 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethenyl-6,7-dimethoxy-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 169132985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).