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

C12H17BrClN3O2 — CID 114583656

IUPAC2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-pentylpropanamide
SMILESCCCCCNC(=O)C(C)n1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C12H17BrClN3O2/c1-3-4-5-6-15-11(18)8(2)17-7-16-10(14)9(13)12(17)19/h7-8H,3-6H2,1-2H3,(H,15,18)
InChIKeyLRALCSYLMRNWSI-UHFFFAOYSA-N
MW350.64 g/mol
LogP2.53
Rot. Bonds6

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

2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-pentylpropanamide (PubChem CID 114583656) has the molecular formula C12H17BrClN3O2 and a molecular weight of 350.64 g/mol. Its IUPAC name is 2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-pentylpropanamide.

Molecular Properties

Compound Name2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-pentylpropanamide
PubChem CID114583656
Molecular FormulaC12H17BrClN3O2
Molecular Weight350.64 g/mol
Exact Mass349.02
IUPAC Name2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-pentylpropanamide
SMILESCCCCCNC(=O)C(C)n1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C12H17BrClN3O2/c1-3-4-5-6-15-11(18)8(2)17-7-16-10(14)9(13)12(17)19/h7-8H,3-6H2,1-2H3,(H,15,18)
InChIKeyLRALCSYLMRNWSI-UHFFFAOYSA-N
XLogP2.53
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.64
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-pentylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-pentylpropanamide?
The IUPAC name of 2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-pentylpropanamide (CID 114583656) is 2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-pentylpropanamide.
What is the SMILES notation for 2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-pentylpropanamide?
The canonical SMILES for 2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-pentylpropanamide is CCCCCNC(=O)C(C)n1cnc(Cl)c(Br)c1=O.
What is the InChIKey of 2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-pentylpropanamide?
The InChIKey is LRALCSYLMRNWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClN3O2/c1-3-4-5-6-15-11(18)8(2)17-7-16-10(14)9(13)12(17)19/h7-8H,3-6H2,1-2H3,(H,15,18).
What are the key properties of 2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-pentylpropanamide?
2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-pentylpropanamide has a molecular weight of 350.64 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-pentylpropanamide is sourced from PubChem (CID 114583656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).