1-[2-(diethylamino)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide

C23H31FN6O4S — CID 121398226

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

1-[2-(diethylamino)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (PubChem CID 121398226) has the molecular formula C23H31FN6O4S and a molecular weight of 506.60 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide.

Molecular Properties

• Compound Name: 1-[2-(diethylamino)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
• PubChem CID: 121398226
• Molecular Formula: C23H31FN6O4S
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.21
• IUPAC Name: 1-[2-(diethylamino)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
• SMILES: CCN(CC)CCn1c(=O)n(Cc2cnn(C)c2)c(=O)c2cc(S(=O)(=O)NC3(CF)CC3)ccc21
• InChI: InChI=1S/C23H31FN6O4S/c1-4-28(5-2)10-11-29-20-7-6-18(35(33,34)26-23(16-24)8-9-23)12-19(20)21(31)30(22(29)32)15-17-13-25-27(3)14-17/h6-7,12-14,26H,4-5,8-11,15-16H2,1-3H3
• InChIKey: CSXOBMWZJNPDJS-UHFFFAOYSA-N
• XLogP: 1.07
• TPSA: 111.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[2-(diethylamino)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (CID 121398226) is 1-[2-(diethylamino)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide.

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

The canonical SMILES for 1-[2-(diethylamino)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide is CCN(CC)CCn1c(=O)n(Cc2cnn(C)c2)c(=O)c2cc(S(=O)(=O)NC3(CF)CC3)ccc21.

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

The InChIKey is CSXOBMWZJNPDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN6O4S/c1-4-28(5-2)10-11-29-20-7-6-18(35(33,34)26-23(16-24)8-9-23)12-19(20)21(31)30(22(29)32)15-17-13-25-27(3)14-17/h6-7,12-14,26H,4-5,8-11,15-16H2,1-3H3.

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

1-[2-(diethylamino)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide has a molecular weight of 506.60 g/mol, XLogP of 1.07, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(diethylamino)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide is sourced from PubChem (CID 121398226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).