2-(4-bromophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide

C17H13BrN4O3 — CID 87658566

IUPAC2-(4-bromophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide
SMILESNC(=O)C(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccc(Br)cc1
InChIInChI=1S/C17H13BrN4O3/c18-10-3-1-9(2-4-10)12(17(19)25)22-14-13(15(23)16(14)24)21-11-5-7-20-8-6-11/h1-8,12,22H,(H2,19,25)(H,20,21)
InChIKeyOSBHAEFLJSXRLE-UHFFFAOYSA-N
MW401.22 g/mol
LogP1.82
Rot. Bonds6

About 2-(4-bromophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide

2-(4-bromophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide (PubChem CID 87658566) has the molecular formula C17H13BrN4O3 and a molecular weight of 401.22 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide
PubChem CID87658566
Molecular FormulaC17H13BrN4O3
Molecular Weight401.22 g/mol
Exact Mass400.02
IUPAC Name2-(4-bromophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide
SMILESNC(=O)C(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccc(Br)cc1
InChIInChI=1S/C17H13BrN4O3/c18-10-3-1-9(2-4-10)12(17(19)25)22-14-13(15(23)16(14)24)21-11-5-7-20-8-6-11/h1-8,12,22H,(H2,19,25)(H,20,21)
InChIKeyOSBHAEFLJSXRLE-UHFFFAOYSA-N
XLogP1.82
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.22
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide?
The IUPAC name of 2-(4-bromophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide (CID 87658566) is 2-(4-bromophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide.
What is the SMILES notation for 2-(4-bromophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide?
The canonical SMILES for 2-(4-bromophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide is NC(=O)C(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide?
The InChIKey is OSBHAEFLJSXRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O3/c18-10-3-1-9(2-4-10)12(17(19)25)22-14-13(15(23)16(14)24)21-11-5-7-20-8-6-11/h1-8,12,22H,(H2,19,25)(H,20,21).
What are the key properties of 2-(4-bromophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide?
2-(4-bromophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide has a molecular weight of 401.22 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]acetamide is sourced from PubChem (CID 87658566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).