2-[4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]ethyl 2-aminoacetate

C29H27F5N4O5 — CID 146546991

About 2-[4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]ethyl 2-aminoacetate

2-[4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]ethyl 2-aminoacetate (PubChem CID 146546991) has the molecular formula C29H27F5N4O5 and a molecular weight of 606.55 g/mol. Its IUPAC name is 2-[4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]ethyl 2-aminoacetate.

Molecular Properties

• Compound Name: 2-[4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]ethyl 2-aminoacetate
• PubChem CID: 146546991
• Molecular Formula: C29H27F5N4O5
• Molecular Weight: 606.55 g/mol
• Exact Mass: 606.19
• IUPAC Name: 2-[4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]ethyl 2-aminoacetate
• SMILES: C[C@H]1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(Cc2c(F)cc(OCCOC(=O)CN)cc2F)C(=O)N1C
• InChI: InChI=1S/C29H27F5N4O5/c1-15-19-4-3-16(28(40)36-13-20-22(31)8-17(30)9-23(20)32)7-26(19)38(29(41)37(15)2)14-21-24(33)10-18(11-25(21)34)42-5-6-43-27(39)12-35/h3-4,7-11,15H,5-6,12-14,35H2,1-2H3,(H,36,40)/t15-/m0/s1
• InChIKey: ZCEOZPGNHRWXNQ-HNNXBMFYSA-N
• XLogP: 4.33
• TPSA: 114.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.55
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]ethyl 2-aminoacetate?

The IUPAC name of 2-[4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]ethyl 2-aminoacetate (CID 146546991) is 2-[4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]ethyl 2-aminoacetate.

What is the SMILES notation for 2-[4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]ethyl 2-aminoacetate?

The canonical SMILES for 2-[4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]ethyl 2-aminoacetate is C[C@H]1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(Cc2c(F)cc(OCCOC(=O)CN)cc2F)C(=O)N1C.

What is the InChIKey of 2-[4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]ethyl 2-aminoacetate?

The InChIKey is ZCEOZPGNHRWXNQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C29H27F5N4O5/c1-15-19-4-3-16(28(40)36-13-20-22(31)8-17(30)9-23(20)32)7-26(19)38(29(41)37(15)2)14-21-24(33)10-18(11-25(21)34)42-5-6-43-27(39)12-35/h3-4,7-11,15H,5-6,12-14,35H2,1-2H3,(H,36,40)/t15-/m0/s1.

What are the key properties of 2-[4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]ethyl 2-aminoacetate?

2-[4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]ethyl 2-aminoacetate has a molecular weight of 606.55 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]ethyl 2-aminoacetate is sourced from PubChem (CID 146546991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).