methyl 5-(4-bromophenyl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate

C16H12BrN3O4 — CID 23604867

IUPACmethyl 5-(4-bromophenyl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(Br)cc2)c2c(=O)[nH]c(=O)n(C)c2n1
InChIInChI=1S/C16H12BrN3O4/c1-20-13-12(14(21)19-16(20)23)10(7-11(18-13)15(22)24-2)8-3-5-9(17)6-4-8/h3-7H,1-2H3,(H,19,21,23)
InChIKeyXSXALDDFSNUSCW-UHFFFAOYSA-N
MW390.19 g/mol
LogP1.84
Rot. Bonds2

About methyl 5-(4-bromophenyl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate

methyl 5-(4-bromophenyl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate (PubChem CID 23604867) has the molecular formula C16H12BrN3O4 and a molecular weight of 390.19 g/mol. Its IUPAC name is methyl 5-(4-bromophenyl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-bromophenyl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate
PubChem CID23604867
Molecular FormulaC16H12BrN3O4
Molecular Weight390.19 g/mol
Exact Mass389.00
IUPAC Namemethyl 5-(4-bromophenyl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(Br)cc2)c2c(=O)[nH]c(=O)n(C)c2n1
InChIInChI=1S/C16H12BrN3O4/c1-20-13-12(14(21)19-16(20)23)10(7-11(18-13)15(22)24-2)8-3-5-9(17)6-4-8/h3-7H,1-2H3,(H,19,21,23)
InChIKeyXSXALDDFSNUSCW-UHFFFAOYSA-N
XLogP1.84
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.19
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-bromophenyl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate?
The IUPAC name of methyl 5-(4-bromophenyl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate (CID 23604867) is methyl 5-(4-bromophenyl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 5-(4-bromophenyl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 5-(4-bromophenyl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate is COC(=O)c1cc(-c2ccc(Br)cc2)c2c(=O)[nH]c(=O)n(C)c2n1.
What is the InChIKey of methyl 5-(4-bromophenyl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate?
The InChIKey is XSXALDDFSNUSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O4/c1-20-13-12(14(21)19-16(20)23)10(7-11(18-13)15(22)24-2)8-3-5-9(17)6-4-8/h3-7H,1-2H3,(H,19,21,23).
What are the key properties of methyl 5-(4-bromophenyl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate?
methyl 5-(4-bromophenyl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 390.19 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-bromophenyl)-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 23604867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).