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

C17H14BrN3O4 — CID 6462534

IUPACmethyl 5-(4-bromophenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(Br)cc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C17H14BrN3O4/c1-20-14-13(15(22)21(2)17(20)24)11(8-12(19-14)16(23)25-3)9-4-6-10(18)7-5-9/h4-8H,1-3H3
InChIKeyRVJZVPQFGBABKV-UHFFFAOYSA-N
MW404.22 g/mol
LogP1.85
Rot. Bonds2

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

methyl 5-(4-bromophenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate (PubChem CID 6462534) has the molecular formula C17H14BrN3O4 and a molecular weight of 404.22 g/mol. Its IUPAC name is methyl 5-(4-bromophenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-bromophenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate
PubChem CID6462534
Molecular FormulaC17H14BrN3O4
Molecular Weight404.22 g/mol
Exact Mass403.02
IUPAC Namemethyl 5-(4-bromophenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(Br)cc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C17H14BrN3O4/c1-20-14-13(15(22)21(2)17(20)24)11(8-12(19-14)16(23)25-3)9-4-6-10(18)7-5-9/h4-8H,1-3H3
InChIKeyRVJZVPQFGBABKV-UHFFFAOYSA-N
XLogP1.85
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-bromophenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate?
The IUPAC name of methyl 5-(4-bromophenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate (CID 6462534) is methyl 5-(4-bromophenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 5-(4-bromophenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 5-(4-bromophenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate is COC(=O)c1cc(-c2ccc(Br)cc2)c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of methyl 5-(4-bromophenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate?
The InChIKey is RVJZVPQFGBABKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O4/c1-20-14-13(15(22)21(2)17(20)24)11(8-12(19-14)16(23)25-3)9-4-6-10(18)7-5-9/h4-8H,1-3H3.
What are the key properties of methyl 5-(4-bromophenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate?
methyl 5-(4-bromophenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 404.22 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-bromophenyl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 6462534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).