acetyl acetate;1-(3-amino-6-bromopyrazin-2-yl)-2-(3-fluorophenyl)ethanone;6-bromo-3-(3-fluorophenyl)pteridin-4-one;diethoxymethoxyethane

C35H37Br2F2N7O8 — CID 159844870

IUPACacetyl acetate;1-(3-amino-6-bromopyrazin-2-yl)-2-(3-fluorophenyl)ethanone;6-bromo-3-(3-fluorophenyl)pteridin-4-one;diethoxymethoxyethane
SMILESCC(=O)OC(C)=O.CCOC(OCC)OCC.Nc1ncc(Br)nc1C(=O)Cc1cccc(F)c1.O=c1c2nc(Br)cnc2ncn1-c1cccc(F)c1
InChIInChI=1S/C12H6BrFN4O.C12H9BrFN3O.C7H16O3.C4H6O3/c13-9-5-15-11-10(17-9)12(19)18(6-16-11)8-3-1-2-7(14)4-8;13-10-6-16-12(15)11(17-10)9(18)5-7-2-1-3-8(14)4-7;1-4-8-7(9-5-2)10-6-3;1-3(5)7-4(2)6/h1-6H;1-4,6H,5H2,(H2,15,16);7H,4-6H2,1-3H3;1-2H3
InChIKeyNPDYMAIGSNSCKD-UHFFFAOYSA-N
MW881.53 g/mol
LogP5.94
Rot. Bonds10

About acetyl acetate;1-(3-amino-6-bromopyrazin-2-yl)-2-(3-fluorophenyl)ethanone;6-bromo-3-(3-fluorophenyl)pteridin-4-one;diethoxymethoxyethane

acetyl acetate;1-(3-amino-6-bromopyrazin-2-yl)-2-(3-fluorophenyl)ethanone;6-bromo-3-(3-fluorophenyl)pteridin-4-one;diethoxymethoxyethane (PubChem CID 159844870) has the molecular formula C35H37Br2F2N7O8 and a molecular weight of 881.53 g/mol. Its IUPAC name is acetyl acetate;1-(3-amino-6-bromopyrazin-2-yl)-2-(3-fluorophenyl)ethanone;6-bromo-3-(3-fluorophenyl)pteridin-4-one;diethoxymethoxyethane.

Molecular Properties

Compound Nameacetyl acetate;1-(3-amino-6-bromopyrazin-2-yl)-2-(3-fluorophenyl)ethanone;6-bromo-3-(3-fluorophenyl)pteridin-4-one;diethoxymethoxyethane
PubChem CID159844870
Molecular FormulaC35H37Br2F2N7O8
Molecular Weight881.53 g/mol
Exact Mass879.10
IUPAC Nameacetyl acetate;1-(3-amino-6-bromopyrazin-2-yl)-2-(3-fluorophenyl)ethanone;6-bromo-3-(3-fluorophenyl)pteridin-4-one;diethoxymethoxyethane
SMILESCC(=O)OC(C)=O.CCOC(OCC)OCC.Nc1ncc(Br)nc1C(=O)Cc1cccc(F)c1.O=c1c2nc(Br)cnc2ncn1-c1cccc(F)c1
InChIInChI=1S/C12H6BrFN4O.C12H9BrFN3O.C7H16O3.C4H6O3/c13-9-5-15-11-10(17-9)12(19)18(6-16-11)8-3-1-2-7(14)4-8;13-10-6-16-12(15)11(17-10)9(18)5-7-2-1-3-8(14)4-7;1-4-8-7(9-5-2)10-6-3;1-3(5)7-4(2)6/h1-6H;1-4,6H,5H2,(H2,15,16);7H,4-6H2,1-3H3;1-2H3
InChIKeyNPDYMAIGSNSCKD-UHFFFAOYSA-N
XLogP5.94
TPSA200.60 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.53
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2-Amino-5-bromo-3-pyridinyl)-2-(2-fluorophenyl)ethanone;6-bromo-3-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-one;diethoxymethoxyethane
CID 158357075

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;1-(3-amino-6-bromopyrazin-2-yl)-2-(3-fluorophenyl)ethanone;6-bromo-3-(3-fluorophenyl)pteridin-4-one;diethoxymethoxyethane?
The IUPAC name of acetyl acetate;1-(3-amino-6-bromopyrazin-2-yl)-2-(3-fluorophenyl)ethanone;6-bromo-3-(3-fluorophenyl)pteridin-4-one;diethoxymethoxyethane (CID 159844870) is acetyl acetate;1-(3-amino-6-bromopyrazin-2-yl)-2-(3-fluorophenyl)ethanone;6-bromo-3-(3-fluorophenyl)pteridin-4-one;diethoxymethoxyethane.
What is the SMILES notation for acetyl acetate;1-(3-amino-6-bromopyrazin-2-yl)-2-(3-fluorophenyl)ethanone;6-bromo-3-(3-fluorophenyl)pteridin-4-one;diethoxymethoxyethane?
The canonical SMILES for acetyl acetate;1-(3-amino-6-bromopyrazin-2-yl)-2-(3-fluorophenyl)ethanone;6-bromo-3-(3-fluorophenyl)pteridin-4-one;diethoxymethoxyethane is CC(=O)OC(C)=O.CCOC(OCC)OCC.Nc1ncc(Br)nc1C(=O)Cc1cccc(F)c1.O=c1c2nc(Br)cnc2ncn1-c1cccc(F)c1.
What is the InChIKey of acetyl acetate;1-(3-amino-6-bromopyrazin-2-yl)-2-(3-fluorophenyl)ethanone;6-bromo-3-(3-fluorophenyl)pteridin-4-one;diethoxymethoxyethane?
The InChIKey is NPDYMAIGSNSCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrFN4O.C12H9BrFN3O.C7H16O3.C4H6O3/c13-9-5-15-11-10(17-9)12(19)18(6-16-11)8-3-1-2-7(14)4-8;13-10-6-16-12(15)11(17-10)9(18)5-7-2-1-3-8(14)4-7;1-4-8-7(9-5-2)10-6-3;1-3(5)7-4(2)6/h1-6H;1-4,6H,5H2,(H2,15,16);7H,4-6H2,1-3H3;1-2H3.
What are the key properties of acetyl acetate;1-(3-amino-6-bromopyrazin-2-yl)-2-(3-fluorophenyl)ethanone;6-bromo-3-(3-fluorophenyl)pteridin-4-one;diethoxymethoxyethane?
acetyl acetate;1-(3-amino-6-bromopyrazin-2-yl)-2-(3-fluorophenyl)ethanone;6-bromo-3-(3-fluorophenyl)pteridin-4-one;diethoxymethoxyethane has a molecular weight of 881.53 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;1-(3-amino-6-bromopyrazin-2-yl)-2-(3-fluorophenyl)ethanone;6-bromo-3-(3-fluorophenyl)pteridin-4-one;diethoxymethoxyethane is sourced from PubChem (CID 159844870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).