[2-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,4-difluorophenyl] dihydrogen phosphate

C25H21F5N3O6P — CID 146546776

About [2-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,4-difluorophenyl] dihydrogen phosphate

[2-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,4-difluorophenyl] dihydrogen phosphate (PubChem CID 146546776) has the molecular formula C25H21F5N3O6P and a molecular weight of 585.42 g/mol. Its IUPAC name is [2-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,4-difluorophenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,4-difluorophenyl] dihydrogen phosphate
• PubChem CID: 146546776
• Molecular Formula: C25H21F5N3O6P
• Molecular Weight: 585.42 g/mol
• Exact Mass: 585.11
• IUPAC Name: [2-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,4-difluorophenyl] dihydrogen phosphate
• SMILES: C[C@H]1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(Cc2c(OP(=O)(O)O)ccc(F)c2F)C(=O)N1C
• InChI: InChI=1S/C25H21F5N3O6P/c1-12-15-4-3-13(24(34)31-10-16-19(28)8-14(26)9-20(16)29)7-21(15)33(25(35)32(12)2)11-17-22(39-40(36,37)38)6-5-18(27)23(17)30/h3-9,12H,10-11H2,1-2H3,(H,31,34)(H2,36,37,38)/t12-/m0/s1
• InChIKey: MTSHGTMZUWEAIQ-LBPRGKRZSA-N
• XLogP: 4.92
• TPSA: 119.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.42
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,4-difluorophenyl] dihydrogen phosphate (CID 146546776) is [2-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,4-difluorophenyl] dihydrogen phosphate.

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

The canonical SMILES for [2-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,4-difluorophenyl] dihydrogen phosphate is C[C@H]1c2ccc(C(=O)NCc3c(F)cc(F)cc3F)cc2N(Cc2c(OP(=O)(O)O)ccc(F)c2F)C(=O)N1C.

What is the InChIKey of [2-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,4-difluorophenyl] dihydrogen phosphate?

The InChIKey is MTSHGTMZUWEAIQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C25H21F5N3O6P/c1-12-15-4-3-13(24(34)31-10-16-19(28)8-14(26)9-20(16)29)7-21(15)33(25(35)32(12)2)11-17-22(39-40(36,37)38)6-5-18(27)23(17)30/h3-9,12H,10-11H2,1-2H3,(H,31,34)(H2,36,37,38)/t12-/m0/s1.

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

[2-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,4-difluorophenyl] dihydrogen phosphate has a molecular weight of 585.42 g/mol, XLogP of 4.92, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,4-difluorophenyl] dihydrogen phosphate is sourced from PubChem (CID 146546776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).