3-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-methylpropanamide

C8H9BrClN3O2 — CID 114583611

IUPAC3-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-methylpropanamide
SMILESCNC(=O)CCn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C8H9BrClN3O2/c1-11-5(14)2-3-13-4-12-7(10)6(9)8(13)15/h4H,2-3H2,1H3,(H,11,14)
InChIKeyYTJBGRUPSVWGKU-UHFFFAOYSA-N
MW294.54 g/mol
LogP0.80
Rot. Bonds3

About 3-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-methylpropanamide

3-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-methylpropanamide (PubChem CID 114583611) has the molecular formula C8H9BrClN3O2 and a molecular weight of 294.54 g/mol. Its IUPAC name is 3-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-methylpropanamide.

Molecular Properties

Compound Name3-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-methylpropanamide
PubChem CID114583611
Molecular FormulaC8H9BrClN3O2
Molecular Weight294.54 g/mol
Exact Mass292.96
IUPAC Name3-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-methylpropanamide
SMILESCNC(=O)CCn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C8H9BrClN3O2/c1-11-5(14)2-3-13-4-12-7(10)6(9)8(13)15/h4H,2-3H2,1H3,(H,11,14)
InChIKeyYTJBGRUPSVWGKU-UHFFFAOYSA-N
XLogP0.80
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.54
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-methylpropanamide?
The IUPAC name of 3-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-methylpropanamide (CID 114583611) is 3-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-methylpropanamide.
What is the SMILES notation for 3-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-methylpropanamide?
The canonical SMILES for 3-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-methylpropanamide is CNC(=O)CCn1cnc(Cl)c(Br)c1=O.
What is the InChIKey of 3-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-methylpropanamide?
The InChIKey is YTJBGRUPSVWGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrClN3O2/c1-11-5(14)2-3-13-4-12-7(10)6(9)8(13)15/h4H,2-3H2,1H3,(H,11,14).
What are the key properties of 3-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-methylpropanamide?
3-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-methylpropanamide has a molecular weight of 294.54 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-methylpropanamide is sourced from PubChem (CID 114583611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).