6-chloro-2-ethyl-5-ethynyl-3H-pyrido[3,4-d]pyrimidin-4-one

C11H8ClN3O — CID 155463685

IUPAC6-chloro-2-ethyl-5-ethynyl-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESC#Cc1c(Cl)ncc2nc(CC)[nH]c(=O)c12
InChIInChI=1S/C11H8ClN3O/c1-3-6-9-7(5-13-10(6)12)14-8(4-2)15-11(9)16/h1,5H,4H2,2H3,(H,14,15,16)
InChIKeyIDCUHLTVWZPVIV-UHFFFAOYSA-N
MW233.66 g/mol
LogP1.52
Rot. Bonds1

About 6-chloro-2-ethyl-5-ethynyl-3H-pyrido[3,4-d]pyrimidin-4-one

6-chloro-2-ethyl-5-ethynyl-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 155463685) has the molecular formula C11H8ClN3O and a molecular weight of 233.66 g/mol. Its IUPAC name is 6-chloro-2-ethyl-5-ethynyl-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-ethyl-5-ethynyl-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID155463685
Molecular FormulaC11H8ClN3O
Molecular Weight233.66 g/mol
Exact Mass233.04
IUPAC Name6-chloro-2-ethyl-5-ethynyl-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESC#Cc1c(Cl)ncc2nc(CC)[nH]c(=O)c12
InChIInChI=1S/C11H8ClN3O/c1-3-6-9-7(5-13-10(6)12)14-8(4-2)15-11(9)16/h1,5H,4H2,2H3,(H,14,15,16)
InChIKeyIDCUHLTVWZPVIV-UHFFFAOYSA-N
XLogP1.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.66
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-chloro-2-ethyl-5-ethynyl-3H-pyrido[3,4-d]pyrimidin-4-one 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 6-chloro-2-ethyl-5-ethynyl-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-chloro-2-ethyl-5-ethynyl-3H-pyrido[3,4-d]pyrimidin-4-one (CID 155463685) is 6-chloro-2-ethyl-5-ethynyl-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-ethyl-5-ethynyl-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-chloro-2-ethyl-5-ethynyl-3H-pyrido[3,4-d]pyrimidin-4-one is C#Cc1c(Cl)ncc2nc(CC)[nH]c(=O)c12.
What is the InChIKey of 6-chloro-2-ethyl-5-ethynyl-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is IDCUHLTVWZPVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O/c1-3-6-9-7(5-13-10(6)12)14-8(4-2)15-11(9)16/h1,5H,4H2,2H3,(H,14,15,16).
What are the key properties of 6-chloro-2-ethyl-5-ethynyl-3H-pyrido[3,4-d]pyrimidin-4-one?
6-chloro-2-ethyl-5-ethynyl-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 233.66 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethyl-5-ethynyl-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 155463685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).