6-(3-amino-1,1-dioxothiolan-3-yl)-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-1-methyl-7-(methylamino)quinazolin-2-one

C23H27F3N6O3S — CID 167022618

About 6-(3-amino-1,1-dioxothiolan-3-yl)-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-1-methyl-7-(methylamino)quinazolin-2-one

6-(3-amino-1,1-dioxothiolan-3-yl)-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-1-methyl-7-(methylamino)quinazolin-2-one (PubChem CID 167022618) has the molecular formula C23H27F3N6O3S and a molecular weight of 524.57 g/mol. Its IUPAC name is 6-(3-amino-1,1-dioxothiolan-3-yl)-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-1-methyl-7-(methylamino)quinazolin-2-one.

Molecular Properties

• Compound Name: 6-(3-amino-1,1-dioxothiolan-3-yl)-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-1-methyl-7-(methylamino)quinazolin-2-one
• PubChem CID: 167022618
• Molecular Formula: C23H27F3N6O3S
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.18
• IUPAC Name: 6-(3-amino-1,1-dioxothiolan-3-yl)-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-1-methyl-7-(methylamino)quinazolin-2-one
• SMILES: CNc1cc2c(cc1C1(N)CCS(=O)(=O)C1)c(N[C@H](C)c1cc(N)cc(C(F)(F)F)c1)nc(=O)n2C
• InChI: InChI=1S/C23H27F3N6O3S/c1-12(13-6-14(23(24,25)26)8-15(27)7-13)30-20-16-9-17(22(28)4-5-36(34,35)11-22)18(29-2)10-19(16)32(3)21(33)31-20/h6-10,12,29H,4-5,11,27-28H2,1-3H3,(H,30,31,33)/t12-,22?/m1/s1
• InChIKey: PAKTUXAGTRFNDC-PMOHQLOOSA-N
• XLogP: 2.72
• TPSA: 145.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(3-amino-1,1-dioxothiolan-3-yl)-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-1-methyl-7-(methylamino)quinazolin-2-one?

The IUPAC name of 6-(3-amino-1,1-dioxothiolan-3-yl)-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-1-methyl-7-(methylamino)quinazolin-2-one (CID 167022618) is 6-(3-amino-1,1-dioxothiolan-3-yl)-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-1-methyl-7-(methylamino)quinazolin-2-one.

What is the SMILES notation for 6-(3-amino-1,1-dioxothiolan-3-yl)-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-1-methyl-7-(methylamino)quinazolin-2-one?

The canonical SMILES for 6-(3-amino-1,1-dioxothiolan-3-yl)-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-1-methyl-7-(methylamino)quinazolin-2-one is CNc1cc2c(cc1C1(N)CCS(=O)(=O)C1)c(N[C@H](C)c1cc(N)cc(C(F)(F)F)c1)nc(=O)n2C.

What is the InChIKey of 6-(3-amino-1,1-dioxothiolan-3-yl)-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-1-methyl-7-(methylamino)quinazolin-2-one?

The InChIKey is PAKTUXAGTRFNDC-PMOHQLOOSA-N. The full InChI is InChI=1S/C23H27F3N6O3S/c1-12(13-6-14(23(24,25)26)8-15(27)7-13)30-20-16-9-17(22(28)4-5-36(34,35)11-22)18(29-2)10-19(16)32(3)21(33)31-20/h6-10,12,29H,4-5,11,27-28H2,1-3H3,(H,30,31,33)/t12-,22?/m1/s1.

What are the key properties of 6-(3-amino-1,1-dioxothiolan-3-yl)-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-1-methyl-7-(methylamino)quinazolin-2-one?

6-(3-amino-1,1-dioxothiolan-3-yl)-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-1-methyl-7-(methylamino)quinazolin-2-one has a molecular weight of 524.57 g/mol, XLogP of 2.72, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-amino-1,1-dioxothiolan-3-yl)-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-1-methyl-7-(methylamino)quinazolin-2-one is sourced from PubChem (CID 167022618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).