[(2S)-2-amino-2-[(3R)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]urea

C19H26FN7O4 — CID 69073896

About [(2S)-2-amino-2-[(3R)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]urea

[(2S)-2-amino-2-[(3R)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]urea (PubChem CID 69073896) has the molecular formula C19H26FN7O4 and a molecular weight of 435.46 g/mol. Its IUPAC name is [(2S)-2-amino-2-[(3R)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]urea.

Molecular Properties

• Compound Name: [(2S)-2-amino-2-[(3R)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]urea
• PubChem CID: 69073896
• Molecular Formula: C19H26FN7O4
• Molecular Weight: 435.46 g/mol
• Exact Mass: 435.20
• IUPAC Name: [(2S)-2-amino-2-[(3R)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]urea
• SMILES: COc1c(N2CC[C@@H]([C@H](N)CNC(N)=O)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
• InChI: InChI=1S/C19H26FN7O4/c1-31-16-14-11(17(28)27(23)19(30)26(14)10-2-3-10)6-12(20)15(16)25-5-4-9(8-25)13(21)7-24-18(22)29/h6,9-10,13H,2-5,7-8,21,23H2,1H3,(H3,22,24,29)/t9-,13-/m1/s1
• InChIKey: QFJKMFIBXMYTMK-NOZJJQNGSA-N
• XLogP: -0.82
• TPSA: 163.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.46
LogP ≤ 5	-0.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-2-[(3R)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]urea?

The IUPAC name of [(2S)-2-amino-2-[(3R)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]urea (CID 69073896) is [(2S)-2-amino-2-[(3R)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]urea.

What is the SMILES notation for [(2S)-2-amino-2-[(3R)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]urea?

The canonical SMILES for [(2S)-2-amino-2-[(3R)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]urea is COc1c(N2CC[C@@H]([C@H](N)CNC(N)=O)C2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12.

What is the InChIKey of [(2S)-2-amino-2-[(3R)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]urea?

The InChIKey is QFJKMFIBXMYTMK-NOZJJQNGSA-N. The full InChI is InChI=1S/C19H26FN7O4/c1-31-16-14-11(17(28)27(23)19(30)26(14)10-2-3-10)6-12(20)15(16)25-5-4-9(8-25)13(21)7-24-18(22)29/h6,9-10,13H,2-5,7-8,21,23H2,1H3,(H3,22,24,29)/t9-,13-/m1/s1.

What are the key properties of [(2S)-2-amino-2-[(3R)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]urea?

[(2S)-2-amino-2-[(3R)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]urea has a molecular weight of 435.46 g/mol, XLogP of -0.82, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-amino-2-[(3R)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dioxoquinazolin-7-yl)pyrrolidin-3-yl]ethyl]urea is sourced from PubChem (CID 69073896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).