ethyl 2-[5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]acetate

C18H18BrN3O4 — CID 16761622

IUPACethyl 2-[5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]acetate
SMILESCCOC(=O)Cn1cc2c(c1-c1cccc(Br)c1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H18BrN3O4/c1-4-26-14(23)10-22-9-13-15(17(24)21(3)18(25)20(13)2)16(22)11-6-5-7-12(19)8-11/h5-9H,4,10H2,1-3H3
InChIKeyCJHMDGDJMFCNMM-UHFFFAOYSA-N
MW420.26 g/mol
LogP2.03
Rot. Bonds4

About ethyl 2-[5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]acetate

ethyl 2-[5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]acetate (PubChem CID 16761622) has the molecular formula C18H18BrN3O4 and a molecular weight of 420.26 g/mol. Its IUPAC name is ethyl 2-[5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]acetate
PubChem CID16761622
Molecular FormulaC18H18BrN3O4
Molecular Weight420.26 g/mol
Exact Mass419.05
IUPAC Nameethyl 2-[5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]acetate
SMILESCCOC(=O)Cn1cc2c(c1-c1cccc(Br)c1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H18BrN3O4/c1-4-26-14(23)10-22-9-13-15(17(24)21(3)18(25)20(13)2)16(22)11-6-5-7-12(19)8-11/h5-9H,4,10H2,1-3H3
InChIKeyCJHMDGDJMFCNMM-UHFFFAOYSA-N
XLogP2.03
TPSA75.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]acetate?
The IUPAC name of ethyl 2-[5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]acetate (CID 16761622) is ethyl 2-[5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]acetate?
The canonical SMILES for ethyl 2-[5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]acetate is CCOC(=O)Cn1cc2c(c1-c1cccc(Br)c1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of ethyl 2-[5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]acetate?
The InChIKey is CJHMDGDJMFCNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O4/c1-4-26-14(23)10-22-9-13-15(17(24)21(3)18(25)20(13)2)16(22)11-6-5-7-12(19)8-11/h5-9H,4,10H2,1-3H3.
What are the key properties of ethyl 2-[5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]acetate?
ethyl 2-[5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]acetate has a molecular weight of 420.26 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(3-bromophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]acetate is sourced from PubChem (CID 16761622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).