2-ethyl-3-phenyl-6-(2-pyridin-4-ylethynyl)pyrido[1,2-a]pyrimidin-4-one

C23H17N3O — CID 145057464

IUPAC2-ethyl-3-phenyl-6-(2-pyridin-4-ylethynyl)pyrido[1,2-a]pyrimidin-4-one
SMILESCCc1nc2cccc(C#Cc3ccncc3)n2c(=O)c1-c1ccccc1
InChIInChI=1S/C23H17N3O/c1-2-20-22(18-7-4-3-5-8-18)23(27)26-19(9-6-10-21(26)25-20)12-11-17-13-15-24-16-14-17/h3-10,13-16H,2H2,1H3
InChIKeyYETKVVAIRYMTGP-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.72
Rot. Bonds2

About 2-ethyl-3-phenyl-6-(2-pyridin-4-ylethynyl)pyrido[1,2-a]pyrimidin-4-one

2-ethyl-3-phenyl-6-(2-pyridin-4-ylethynyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 145057464) has the molecular formula C23H17N3O and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-ethyl-3-phenyl-6-(2-pyridin-4-ylethynyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-ethyl-3-phenyl-6-(2-pyridin-4-ylethynyl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID145057464
Molecular FormulaC23H17N3O
Molecular Weight351.41 g/mol
Exact Mass351.14
IUPAC Name2-ethyl-3-phenyl-6-(2-pyridin-4-ylethynyl)pyrido[1,2-a]pyrimidin-4-one
SMILESCCc1nc2cccc(C#Cc3ccncc3)n2c(=O)c1-c1ccccc1
InChIInChI=1S/C23H17N3O/c1-2-20-22(18-7-4-3-5-8-18)23(27)26-19(9-6-10-21(26)25-20)12-11-17-13-15-24-16-14-17/h3-10,13-16H,2H2,1H3
InChIKeyYETKVVAIRYMTGP-UHFFFAOYSA-N
XLogP3.72
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-ethyl-3-phenyl-6-(2-pyridin-4-ylethynyl)pyrido[1,2-a]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 2-ethyl-3-phenyl-6-(2-pyridin-4-ylethynyl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-ethyl-3-phenyl-6-(2-pyridin-4-ylethynyl)pyrido[1,2-a]pyrimidin-4-one (CID 145057464) is 2-ethyl-3-phenyl-6-(2-pyridin-4-ylethynyl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-ethyl-3-phenyl-6-(2-pyridin-4-ylethynyl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-ethyl-3-phenyl-6-(2-pyridin-4-ylethynyl)pyrido[1,2-a]pyrimidin-4-one is CCc1nc2cccc(C#Cc3ccncc3)n2c(=O)c1-c1ccccc1.
What is the InChIKey of 2-ethyl-3-phenyl-6-(2-pyridin-4-ylethynyl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is YETKVVAIRYMTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O/c1-2-20-22(18-7-4-3-5-8-18)23(27)26-19(9-6-10-21(26)25-20)12-11-17-13-15-24-16-14-17/h3-10,13-16H,2H2,1H3.
What are the key properties of 2-ethyl-3-phenyl-6-(2-pyridin-4-ylethynyl)pyrido[1,2-a]pyrimidin-4-one?
2-ethyl-3-phenyl-6-(2-pyridin-4-ylethynyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 351.41 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-phenyl-6-(2-pyridin-4-ylethynyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 145057464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).