6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]quinazoline-2,4-dione

C22H23FN6O4S2 — CID 157097398

About 6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]quinazoline-2,4-dione

6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]quinazoline-2,4-dione (PubChem CID 157097398) has the molecular formula C22H23FN6O4S2 and a molecular weight of 518.60 g/mol. Its IUPAC name is 6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]quinazoline-2,4-dione
• PubChem CID: 157097398
• Molecular Formula: C22H23FN6O4S2
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.12
• IUPAC Name: 6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]quinazoline-2,4-dione
• SMILES: Cc1nnc(Cn2c(=O)n(Cc3cnn(C)c3)c(=O)c3cc(S(=O)(=O)CC4(CF)CC4)ccc32)s1
• InChI: InChI=1S/C22H23FN6O4S2/c1-14-25-26-19(34-14)11-28-18-4-3-16(35(32,33)13-22(12-23)5-6-22)7-17(18)20(30)29(21(28)31)10-15-8-24-27(2)9-15/h3-4,7-9H,5-6,10-13H2,1-2H3
• InChIKey: AFJGUGLUJXNZTP-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 121.74 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]quinazoline-2,4-dione?

The IUPAC name of 6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]quinazoline-2,4-dione (CID 157097398) is 6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]quinazoline-2,4-dione.

What is the SMILES notation for 6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]quinazoline-2,4-dione?

The canonical SMILES for 6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]quinazoline-2,4-dione is Cc1nnc(Cn2c(=O)n(Cc3cnn(C)c3)c(=O)c3cc(S(=O)(=O)CC4(CF)CC4)ccc32)s1.

What is the InChIKey of 6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]quinazoline-2,4-dione?

The InChIKey is AFJGUGLUJXNZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O4S2/c1-14-25-26-19(34-14)11-28-18-4-3-16(35(32,33)13-22(12-23)5-6-22)7-17(18)20(30)29(21(28)31)10-15-8-24-27(2)9-15/h3-4,7-9H,5-6,10-13H2,1-2H3.

What are the key properties of 6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]quinazoline-2,4-dione?

6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]quinazoline-2,4-dione has a molecular weight of 518.60 g/mol, XLogP of 1.68, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-(fluoromethyl)cyclopropyl]methylsulfonyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]quinazoline-2,4-dione is sourced from PubChem (CID 157097398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).