1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide

C23H25FN6O5S — CID 121398280

About 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (PubChem CID 121398280) has the molecular formula C23H25FN6O5S and a molecular weight of 516.56 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide.

Molecular Properties

• Compound Name: 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
• PubChem CID: 121398280
• Molecular Formula: C23H25FN6O5S
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.16
• IUPAC Name: 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
• SMILES: Cc1noc(C)c1Cn1c(=O)n(Cc2cnn(C)c2)c(=O)c2cc(S(=O)(=O)NC3(CF)CC3)ccc21
• InChI: InChI=1S/C23H25FN6O5S/c1-14-19(15(2)35-26-14)12-29-20-5-4-17(36(33,34)27-23(13-24)6-7-23)8-18(20)21(31)30(22(29)32)11-16-9-25-28(3)10-16/h4-5,8-10,27H,6-7,11-13H2,1-3H3
• InChIKey: HSRXADSRYLVTJU-UHFFFAOYSA-N
• XLogP: 1.38
• TPSA: 134.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?

The IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (CID 121398280) is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide.

What is the SMILES notation for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?

The canonical SMILES for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide is Cc1noc(C)c1Cn1c(=O)n(Cc2cnn(C)c2)c(=O)c2cc(S(=O)(=O)NC3(CF)CC3)ccc21.

What is the InChIKey of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?

The InChIKey is HSRXADSRYLVTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O5S/c1-14-19(15(2)35-26-14)12-29-20-5-4-17(36(33,34)27-23(13-24)6-7-23)8-18(20)21(31)30(22(29)32)11-16-9-25-28(3)10-16/h4-5,8-10,27H,6-7,11-13H2,1-3H3.

What are the key properties of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide has a molecular weight of 516.56 g/mol, XLogP of 1.38, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide is sourced from PubChem (CID 121398280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).