3-amino-1-cyclopropyl-6-fluoro-8-methoxy-7-[methyl-(5,5,5-trifluoro-4-hydroxy-3-methylpentyl)amino]quinazoline-2,4-dione

C19H24F4N4O4 — CID 143016557

IUPAC3-amino-1-cyclopropyl-6-fluoro-8-methoxy-7-[methyl-(5,5,5-trifluoro-4-hydroxy-3-methylpentyl)amino]quinazoline-2,4-dione
SMILESCOc1c(N(C)CCC(C)C(O)C(F)(F)F)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C19H24F4N4O4/c1-9(16(28)19(21,22)23)6-7-25(2)14-12(20)8-11-13(15(14)31-3)26(10-4-5-10)18(30)27(24)17(11)29/h8-10,16,28H,4-7,24H2,1-3H3
InChIKeyFXEWKAANPQEMIV-UHFFFAOYSA-N
MW448.42 g/mol
LogP1.75
Rot. Bonds7

About 3-amino-1-cyclopropyl-6-fluoro-8-methoxy-7-[methyl-(5,5,5-trifluoro-4-hydroxy-3-methylpentyl)amino]quinazoline-2,4-dione

3-amino-1-cyclopropyl-6-fluoro-8-methoxy-7-[methyl-(5,5,5-trifluoro-4-hydroxy-3-methylpentyl)amino]quinazoline-2,4-dione (PubChem CID 143016557) has the molecular formula C19H24F4N4O4 and a molecular weight of 448.42 g/mol. Its IUPAC name is 3-amino-1-cyclopropyl-6-fluoro-8-methoxy-7-[methyl-(5,5,5-trifluoro-4-hydroxy-3-methylpentyl)amino]quinazoline-2,4-dione.

Molecular Properties

Compound Name3-amino-1-cyclopropyl-6-fluoro-8-methoxy-7-[methyl-(5,5,5-trifluoro-4-hydroxy-3-methylpentyl)amino]quinazoline-2,4-dione
PubChem CID143016557
Molecular FormulaC19H24F4N4O4
Molecular Weight448.42 g/mol
Exact Mass448.17
IUPAC Name3-amino-1-cyclopropyl-6-fluoro-8-methoxy-7-[methyl-(5,5,5-trifluoro-4-hydroxy-3-methylpentyl)amino]quinazoline-2,4-dione
SMILESCOc1c(N(C)CCC(C)C(O)C(F)(F)F)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12
InChIInChI=1S/C19H24F4N4O4/c1-9(16(28)19(21,22)23)6-7-25(2)14-12(20)8-11-13(15(14)31-3)26(10-4-5-10)18(30)27(24)17(11)29/h8-10,16,28H,4-7,24H2,1-3H3
InChIKeyFXEWKAANPQEMIV-UHFFFAOYSA-N
XLogP1.75
TPSA102.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-cyclopropyl-6-fluoro-8-methoxy-7-[methyl-(5,5,5-trifluoro-4-hydroxy-3-methylpentyl)amino]quinazoline-2,4-dione?
The IUPAC name of 3-amino-1-cyclopropyl-6-fluoro-8-methoxy-7-[methyl-(5,5,5-trifluoro-4-hydroxy-3-methylpentyl)amino]quinazoline-2,4-dione (CID 143016557) is 3-amino-1-cyclopropyl-6-fluoro-8-methoxy-7-[methyl-(5,5,5-trifluoro-4-hydroxy-3-methylpentyl)amino]quinazoline-2,4-dione.
What is the SMILES notation for 3-amino-1-cyclopropyl-6-fluoro-8-methoxy-7-[methyl-(5,5,5-trifluoro-4-hydroxy-3-methylpentyl)amino]quinazoline-2,4-dione?
The canonical SMILES for 3-amino-1-cyclopropyl-6-fluoro-8-methoxy-7-[methyl-(5,5,5-trifluoro-4-hydroxy-3-methylpentyl)amino]quinazoline-2,4-dione is COc1c(N(C)CCC(C)C(O)C(F)(F)F)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12.
What is the InChIKey of 3-amino-1-cyclopropyl-6-fluoro-8-methoxy-7-[methyl-(5,5,5-trifluoro-4-hydroxy-3-methylpentyl)amino]quinazoline-2,4-dione?
The InChIKey is FXEWKAANPQEMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F4N4O4/c1-9(16(28)19(21,22)23)6-7-25(2)14-12(20)8-11-13(15(14)31-3)26(10-4-5-10)18(30)27(24)17(11)29/h8-10,16,28H,4-7,24H2,1-3H3.
What are the key properties of 3-amino-1-cyclopropyl-6-fluoro-8-methoxy-7-[methyl-(5,5,5-trifluoro-4-hydroxy-3-methylpentyl)amino]quinazoline-2,4-dione?
3-amino-1-cyclopropyl-6-fluoro-8-methoxy-7-[methyl-(5,5,5-trifluoro-4-hydroxy-3-methylpentyl)amino]quinazoline-2,4-dione has a molecular weight of 448.42 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-cyclopropyl-6-fluoro-8-methoxy-7-[methyl-(5,5,5-trifluoro-4-hydroxy-3-methylpentyl)amino]quinazoline-2,4-dione is sourced from PubChem (CID 143016557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).