7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(4-oxo-1,4λ5-azaphosphinan-4-yl)quinazolin-4-amine

C23H25F3N5O4P — CID 163795756

About 7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(4-oxo-1,4λ5-azaphosphinan-4-yl)quinazolin-4-amine

7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(4-oxo-1,4λ5-azaphosphinan-4-yl)quinazolin-4-amine (PubChem CID 163795756) has the molecular formula C23H25F3N5O4P and a molecular weight of 523.45 g/mol. Its IUPAC name is 7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(4-oxo-1,4λ5-azaphosphinan-4-yl)quinazolin-4-amine.

Molecular Properties

• Compound Name: 7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(4-oxo-1,4λ5-azaphosphinan-4-yl)quinazolin-4-amine
• PubChem CID: 163795756
• Molecular Formula: C23H25F3N5O4P
• Molecular Weight: 523.45 g/mol
• Exact Mass: 523.16
• IUPAC Name: 7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(4-oxo-1,4λ5-azaphosphinan-4-yl)quinazolin-4-amine
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)c2cc1P1(=O)CCNCC1
• InChI: InChI=1S/C23H25F3N5O4P/c1-13(15-8-16(23(24,25)26)10-17(9-15)31(32)33)28-22-18-11-21(36(34)6-4-27-5-7-36)20(35-3)12-19(18)29-14(2)30-22/h8-13,27H,4-7H2,1-3H3,(H,28,29,30)/t13-/m1/s1
• InChIKey: NAPRZVOTLIOUKQ-CYBMUJFWSA-N
• XLogP: 4.64
• TPSA: 119.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.45
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(4-oxo-1,4λ5-azaphosphinan-4-yl)quinazolin-4-amine?

The IUPAC name of 7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(4-oxo-1,4λ5-azaphosphinan-4-yl)quinazolin-4-amine (CID 163795756) is 7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(4-oxo-1,4λ5-azaphosphinan-4-yl)quinazolin-4-amine.

What is the SMILES notation for 7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(4-oxo-1,4λ5-azaphosphinan-4-yl)quinazolin-4-amine?

The canonical SMILES for 7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(4-oxo-1,4λ5-azaphosphinan-4-yl)quinazolin-4-amine is COc1cc2nc(C)nc(N[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)c2cc1P1(=O)CCNCC1.

What is the InChIKey of 7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(4-oxo-1,4λ5-azaphosphinan-4-yl)quinazolin-4-amine?

The InChIKey is NAPRZVOTLIOUKQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H25F3N5O4P/c1-13(15-8-16(23(24,25)26)10-17(9-15)31(32)33)28-22-18-11-21(36(34)6-4-27-5-7-36)20(35-3)12-19(18)29-14(2)30-22/h8-13,27H,4-7H2,1-3H3,(H,28,29,30)/t13-/m1/s1.

What are the key properties of 7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(4-oxo-1,4λ5-azaphosphinan-4-yl)quinazolin-4-amine?

7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(4-oxo-1,4λ5-azaphosphinan-4-yl)quinazolin-4-amine has a molecular weight of 523.45 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-2-methyl-N-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]-6-(4-oxo-1,4λ5-azaphosphinan-4-yl)quinazolin-4-amine is sourced from PubChem (CID 163795756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).