2-(5-bromo-2,4-dioxopyrimidin-1-yl)-N-cycloheptylacetamide

C13H18BrN3O3 — CID 17395461

IUPAC2-(5-bromo-2,4-dioxopyrimidin-1-yl)-N-cycloheptylacetamide
SMILESO=C(Cn1cc(Br)c(=O)[nH]c1=O)NC1CCCCCC1
InChIInChI=1S/C13H18BrN3O3/c14-10-7-17(13(20)16-12(10)19)8-11(18)15-9-5-3-1-2-4-6-9/h7,9H,1-6,8H2,(H,15,18)(H,16,19,20)
InChIKeyCGLBMJZUUALVQC-UHFFFAOYSA-N
MW344.21 g/mol
LogP1.14
Rot. Bonds3

About 2-(5-bromo-2,4-dioxopyrimidin-1-yl)-N-cycloheptylacetamide

2-(5-bromo-2,4-dioxopyrimidin-1-yl)-N-cycloheptylacetamide (PubChem CID 17395461) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-(5-bromo-2,4-dioxopyrimidin-1-yl)-N-cycloheptylacetamide.

Molecular Properties

Compound Name2-(5-bromo-2,4-dioxopyrimidin-1-yl)-N-cycloheptylacetamide
PubChem CID17395461
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC Name2-(5-bromo-2,4-dioxopyrimidin-1-yl)-N-cycloheptylacetamide
SMILESO=C(Cn1cc(Br)c(=O)[nH]c1=O)NC1CCCCCC1
InChIInChI=1S/C13H18BrN3O3/c14-10-7-17(13(20)16-12(10)19)8-11(18)15-9-5-3-1-2-4-6-9/h7,9H,1-6,8H2,(H,15,18)(H,16,19,20)
InChIKeyCGLBMJZUUALVQC-UHFFFAOYSA-N
XLogP1.14
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,4-dioxopyrimidin-1-yl)-N-cycloheptylacetamide?
The IUPAC name of 2-(5-bromo-2,4-dioxopyrimidin-1-yl)-N-cycloheptylacetamide (CID 17395461) is 2-(5-bromo-2,4-dioxopyrimidin-1-yl)-N-cycloheptylacetamide.
What is the SMILES notation for 2-(5-bromo-2,4-dioxopyrimidin-1-yl)-N-cycloheptylacetamide?
The canonical SMILES for 2-(5-bromo-2,4-dioxopyrimidin-1-yl)-N-cycloheptylacetamide is O=C(Cn1cc(Br)c(=O)[nH]c1=O)NC1CCCCCC1.
What is the InChIKey of 2-(5-bromo-2,4-dioxopyrimidin-1-yl)-N-cycloheptylacetamide?
The InChIKey is CGLBMJZUUALVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c14-10-7-17(13(20)16-12(10)19)8-11(18)15-9-5-3-1-2-4-6-9/h7,9H,1-6,8H2,(H,15,18)(H,16,19,20).
What are the key properties of 2-(5-bromo-2,4-dioxopyrimidin-1-yl)-N-cycloheptylacetamide?
2-(5-bromo-2,4-dioxopyrimidin-1-yl)-N-cycloheptylacetamide has a molecular weight of 344.21 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,4-dioxopyrimidin-1-yl)-N-cycloheptylacetamide is sourced from PubChem (CID 17395461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).