methyl 3-(3-bromophenyl)-1,5-dioxo-3,6-dihydro-2H-pyrimido[1,6-a]quinoxaline-4-carboxylate

C19H14BrN3O4 — CID 47078620

IUPACmethyl 3-(3-bromophenyl)-1,5-dioxo-3,6-dihydro-2H-pyrimido[1,6-a]quinoxaline-4-carboxylate
SMILESCOC(=O)C1=C2C(=O)Nc3ccccc3N2C(=O)NC1c1cccc(Br)c1
InChIInChI=1S/C19H14BrN3O4/c1-27-18(25)14-15(10-5-4-6-11(20)9-10)22-19(26)23-13-8-3-2-7-12(13)21-17(24)16(14)23/h2-9,15H,1H3,(H,21,24)(H,22,26)
InChIKeyGWMCBLCFAWMKBO-UHFFFAOYSA-N
MW428.24 g/mol
LogP3.10
Rot. Bonds2

About methyl 3-(3-bromophenyl)-1,5-dioxo-3,6-dihydro-2H-pyrimido[1,6-a]quinoxaline-4-carboxylate

methyl 3-(3-bromophenyl)-1,5-dioxo-3,6-dihydro-2H-pyrimido[1,6-a]quinoxaline-4-carboxylate (PubChem CID 47078620) has the molecular formula C19H14BrN3O4 and a molecular weight of 428.24 g/mol. Its IUPAC name is methyl 3-(3-bromophenyl)-1,5-dioxo-3,6-dihydro-2H-pyrimido[1,6-a]quinoxaline-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-bromophenyl)-1,5-dioxo-3,6-dihydro-2H-pyrimido[1,6-a]quinoxaline-4-carboxylate
PubChem CID47078620
Molecular FormulaC19H14BrN3O4
Molecular Weight428.24 g/mol
Exact Mass427.02
IUPAC Namemethyl 3-(3-bromophenyl)-1,5-dioxo-3,6-dihydro-2H-pyrimido[1,6-a]quinoxaline-4-carboxylate
SMILESCOC(=O)C1=C2C(=O)Nc3ccccc3N2C(=O)NC1c1cccc(Br)c1
InChIInChI=1S/C19H14BrN3O4/c1-27-18(25)14-15(10-5-4-6-11(20)9-10)22-19(26)23-13-8-3-2-7-12(13)21-17(24)16(14)23/h2-9,15H,1H3,(H,21,24)(H,22,26)
InChIKeyGWMCBLCFAWMKBO-UHFFFAOYSA-N
XLogP3.10
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.24
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromophenyl)-1,5-dioxo-3,6-dihydro-2H-pyrimido[1,6-a]quinoxaline-4-carboxylate?
The IUPAC name of methyl 3-(3-bromophenyl)-1,5-dioxo-3,6-dihydro-2H-pyrimido[1,6-a]quinoxaline-4-carboxylate (CID 47078620) is methyl 3-(3-bromophenyl)-1,5-dioxo-3,6-dihydro-2H-pyrimido[1,6-a]quinoxaline-4-carboxylate.
What is the SMILES notation for methyl 3-(3-bromophenyl)-1,5-dioxo-3,6-dihydro-2H-pyrimido[1,6-a]quinoxaline-4-carboxylate?
The canonical SMILES for methyl 3-(3-bromophenyl)-1,5-dioxo-3,6-dihydro-2H-pyrimido[1,6-a]quinoxaline-4-carboxylate is COC(=O)C1=C2C(=O)Nc3ccccc3N2C(=O)NC1c1cccc(Br)c1.
What is the InChIKey of methyl 3-(3-bromophenyl)-1,5-dioxo-3,6-dihydro-2H-pyrimido[1,6-a]quinoxaline-4-carboxylate?
The InChIKey is GWMCBLCFAWMKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O4/c1-27-18(25)14-15(10-5-4-6-11(20)9-10)22-19(26)23-13-8-3-2-7-12(13)21-17(24)16(14)23/h2-9,15H,1H3,(H,21,24)(H,22,26).
What are the key properties of methyl 3-(3-bromophenyl)-1,5-dioxo-3,6-dihydro-2H-pyrimido[1,6-a]quinoxaline-4-carboxylate?
methyl 3-(3-bromophenyl)-1,5-dioxo-3,6-dihydro-2H-pyrimido[1,6-a]quinoxaline-4-carboxylate has a molecular weight of 428.24 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromophenyl)-1,5-dioxo-3,6-dihydro-2H-pyrimido[1,6-a]quinoxaline-4-carboxylate is sourced from PubChem (CID 47078620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).