2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide

C11H13BrClN3O3 — CID 114583670

IUPAC2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide
SMILESO=C(Cn1cnc(Cl)c(Br)c1=O)NC1CCOCC1
InChIInChI=1S/C11H13BrClN3O3/c12-9-10(13)14-6-16(11(9)18)5-8(17)15-7-1-3-19-4-2-7/h6-7H,1-5H2,(H,15,17)
InChIKeyZQNYPSMQFDJGKI-UHFFFAOYSA-N
MW350.60 g/mol
LogP0.95
Rot. Bonds3

About 2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide

2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide (PubChem CID 114583670) has the molecular formula C11H13BrClN3O3 and a molecular weight of 350.60 g/mol. Its IUPAC name is 2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide.

Molecular Properties

Compound Name2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide
PubChem CID114583670
Molecular FormulaC11H13BrClN3O3
Molecular Weight350.60 g/mol
Exact Mass348.98
IUPAC Name2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide
SMILESO=C(Cn1cnc(Cl)c(Br)c1=O)NC1CCOCC1
InChIInChI=1S/C11H13BrClN3O3/c12-9-10(13)14-6-16(11(9)18)5-8(17)15-7-1-3-19-4-2-7/h6-7H,1-5H2,(H,15,17)
InChIKeyZQNYPSMQFDJGKI-UHFFFAOYSA-N
XLogP0.95
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.60
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide?
The IUPAC name of 2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide (CID 114583670) is 2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide.
What is the SMILES notation for 2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide?
The canonical SMILES for 2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide is O=C(Cn1cnc(Cl)c(Br)c1=O)NC1CCOCC1.
What is the InChIKey of 2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide?
The InChIKey is ZQNYPSMQFDJGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClN3O3/c12-9-10(13)14-6-16(11(9)18)5-8(17)15-7-1-3-19-4-2-7/h6-7H,1-5H2,(H,15,17).
What are the key properties of 2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide?
2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide has a molecular weight of 350.60 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-(oxan-4-yl)acetamide is sourced from PubChem (CID 114583670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).