7-bromo-2-ethyl-9-methylpyrido[1,2-a]pyrimidin-4-one;5-bromo-3-methylpyridin-2-amine;ethyl 3-oxopentanoate

C24H30Br2N4O4 — CID 159696553

IUPAC7-bromo-2-ethyl-9-methylpyrido[1,2-a]pyrimidin-4-one;5-bromo-3-methylpyridin-2-amine;ethyl 3-oxopentanoate
SMILESCCOC(=O)CC(=O)CC.CCc1cc(=O)n2cc(Br)cc(C)c2n1.Cc1cc(Br)cnc1N
InChIInChI=1S/C11H11BrN2O.C7H12O3.C6H7BrN2/c1-3-9-5-10(15)14-6-8(12)4-7(2)11(14)13-9;1-3-6(8)5-7(9)10-4-2;1-4-2-5(7)3-9-6(4)8/h4-6H,3H2,1-2H3;3-5H2,1-2H3;2-3H,1H3,(H2,8,9)
InChIKeyMXBTVGNDSCFNLX-UHFFFAOYSA-N
MW598.34 g/mol
LogP4.98
Rot. Bonds5

About 7-bromo-2-ethyl-9-methylpyrido[1,2-a]pyrimidin-4-one;5-bromo-3-methylpyridin-2-amine;ethyl 3-oxopentanoate

7-bromo-2-ethyl-9-methylpyrido[1,2-a]pyrimidin-4-one;5-bromo-3-methylpyridin-2-amine;ethyl 3-oxopentanoate (PubChem CID 159696553) has the molecular formula C24H30Br2N4O4 and a molecular weight of 598.34 g/mol. Its IUPAC name is 7-bromo-2-ethyl-9-methylpyrido[1,2-a]pyrimidin-4-one;5-bromo-3-methylpyridin-2-amine;ethyl 3-oxopentanoate.

Molecular Properties

Compound Name7-bromo-2-ethyl-9-methylpyrido[1,2-a]pyrimidin-4-one;5-bromo-3-methylpyridin-2-amine;ethyl 3-oxopentanoate
PubChem CID159696553
Molecular FormulaC24H30Br2N4O4
Molecular Weight598.34 g/mol
Exact Mass596.06
IUPAC Name7-bromo-2-ethyl-9-methylpyrido[1,2-a]pyrimidin-4-one;5-bromo-3-methylpyridin-2-amine;ethyl 3-oxopentanoate
SMILESCCOC(=O)CC(=O)CC.CCc1cc(=O)n2cc(Br)cc(C)c2n1.Cc1cc(Br)cnc1N
InChIInChI=1S/C11H11BrN2O.C7H12O3.C6H7BrN2/c1-3-9-5-10(15)14-6-8(12)4-7(2)11(14)13-9;1-3-6(8)5-7(9)10-4-2;1-4-2-5(7)3-9-6(4)8/h4-6H,3H2,1-2H3;3-5H2,1-2H3;2-3H,1H3,(H2,8,9)
InChIKeyMXBTVGNDSCFNLX-UHFFFAOYSA-N
XLogP4.98
TPSA116.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.34
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-bromo-2-ethyl-9-methylpyrido[1,2-a]pyrimidin-4-one;5-bromo-3-methylpyridin-2-amine;ethyl 3-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-ethyl-9-methylpyrido[1,2-a]pyrimidin-4-one;5-bromo-3-methylpyridin-2-amine;ethyl 3-oxopentanoate?
The IUPAC name of 7-bromo-2-ethyl-9-methylpyrido[1,2-a]pyrimidin-4-one;5-bromo-3-methylpyridin-2-amine;ethyl 3-oxopentanoate (CID 159696553) is 7-bromo-2-ethyl-9-methylpyrido[1,2-a]pyrimidin-4-one;5-bromo-3-methylpyridin-2-amine;ethyl 3-oxopentanoate.
What is the SMILES notation for 7-bromo-2-ethyl-9-methylpyrido[1,2-a]pyrimidin-4-one;5-bromo-3-methylpyridin-2-amine;ethyl 3-oxopentanoate?
The canonical SMILES for 7-bromo-2-ethyl-9-methylpyrido[1,2-a]pyrimidin-4-one;5-bromo-3-methylpyridin-2-amine;ethyl 3-oxopentanoate is CCOC(=O)CC(=O)CC.CCc1cc(=O)n2cc(Br)cc(C)c2n1.Cc1cc(Br)cnc1N.
What is the InChIKey of 7-bromo-2-ethyl-9-methylpyrido[1,2-a]pyrimidin-4-one;5-bromo-3-methylpyridin-2-amine;ethyl 3-oxopentanoate?
The InChIKey is MXBTVGNDSCFNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O.C7H12O3.C6H7BrN2/c1-3-9-5-10(15)14-6-8(12)4-7(2)11(14)13-9;1-3-6(8)5-7(9)10-4-2;1-4-2-5(7)3-9-6(4)8/h4-6H,3H2,1-2H3;3-5H2,1-2H3;2-3H,1H3,(H2,8,9).
What are the key properties of 7-bromo-2-ethyl-9-methylpyrido[1,2-a]pyrimidin-4-one;5-bromo-3-methylpyridin-2-amine;ethyl 3-oxopentanoate?
7-bromo-2-ethyl-9-methylpyrido[1,2-a]pyrimidin-4-one;5-bromo-3-methylpyridin-2-amine;ethyl 3-oxopentanoate has a molecular weight of 598.34 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-ethyl-9-methylpyrido[1,2-a]pyrimidin-4-one;5-bromo-3-methylpyridin-2-amine;ethyl 3-oxopentanoate is sourced from PubChem (CID 159696553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).