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

C9H11BrClN3O2 — CID 114583659

IUPAC3-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-ethylpropanamide
SMILESCCNC(=O)CCn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C9H11BrClN3O2/c1-2-12-6(15)3-4-14-5-13-8(11)7(10)9(14)16/h5H,2-4H2,1H3,(H,12,15)
InChIKeyBRDYAWYFGMZZHN-UHFFFAOYSA-N
MW308.56 g/mol
LogP1.19
Rot. Bonds4

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

3-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-ethylpropanamide (PubChem CID 114583659) has the molecular formula C9H11BrClN3O2 and a molecular weight of 308.56 g/mol. Its IUPAC name is 3-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-ethylpropanamide.

Molecular Properties

Compound Name3-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-ethylpropanamide
PubChem CID114583659
Molecular FormulaC9H11BrClN3O2
Molecular Weight308.56 g/mol
Exact Mass306.97
IUPAC Name3-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-ethylpropanamide
SMILESCCNC(=O)CCn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C9H11BrClN3O2/c1-2-12-6(15)3-4-14-5-13-8(11)7(10)9(14)16/h5H,2-4H2,1H3,(H,12,15)
InChIKeyBRDYAWYFGMZZHN-UHFFFAOYSA-N
XLogP1.19
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.56
LogP ≤ 51.19
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-ethylpropanamide?
The IUPAC name of 3-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-ethylpropanamide (CID 114583659) is 3-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-ethylpropanamide.
What is the SMILES notation for 3-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-ethylpropanamide?
The canonical SMILES for 3-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-ethylpropanamide is CCNC(=O)CCn1cnc(Cl)c(Br)c1=O.
What is the InChIKey of 3-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-ethylpropanamide?
The InChIKey is BRDYAWYFGMZZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClN3O2/c1-2-12-6(15)3-4-14-5-13-8(11)7(10)9(14)16/h5H,2-4H2,1H3,(H,12,15).
What are the key properties of 3-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-ethylpropanamide?
3-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-ethylpropanamide has a molecular weight of 308.56 g/mol, XLogP of 1.19, 4 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-ethylpropanamide is sourced from PubChem (CID 114583659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).