4-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]-1-methyl-5-propan-2-ylpyridin-2-one

C15H13Cl2N3O — CID 177314369

IUPAC4-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]-1-methyl-5-propan-2-ylpyridin-2-one
SMILESCC(C)c1cn(C)c(=O)cc1C#Cc1nc(Cl)ncc1Cl
InChIInChI=1S/C15H13Cl2N3O/c1-9(2)11-8-20(3)14(21)6-10(11)4-5-13-12(16)7-18-15(17)19-13/h6-9H,1-3H3
InChIKeyVUARNROEFQJAFS-UHFFFAOYSA-N
MW322.20 g/mol
LogP3.01
Rot. Bonds1

About 4-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]-1-methyl-5-propan-2-ylpyridin-2-one

4-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]-1-methyl-5-propan-2-ylpyridin-2-one (PubChem CID 177314369) has the molecular formula C15H13Cl2N3O and a molecular weight of 322.20 g/mol. Its IUPAC name is 4-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]-1-methyl-5-propan-2-ylpyridin-2-one.

Molecular Properties

Compound Name4-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]-1-methyl-5-propan-2-ylpyridin-2-one
PubChem CID177314369
Molecular FormulaC15H13Cl2N3O
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name4-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]-1-methyl-5-propan-2-ylpyridin-2-one
SMILESCC(C)c1cn(C)c(=O)cc1C#Cc1nc(Cl)ncc1Cl
InChIInChI=1S/C15H13Cl2N3O/c1-9(2)11-8-20(3)14(21)6-10(11)4-5-13-12(16)7-18-15(17)19-13/h6-9H,1-3H3
InChIKeyVUARNROEFQJAFS-UHFFFAOYSA-N
XLogP3.01
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[2-(2,5-Dichloropyrimidin-4-yl)ethynyl]cyclohexa-1,5-dien-1-yl]-2-methylpropanamide
CID 144572152
5-(2-Amino-5-chloropyrimidin-4-yl)-1-methylpyridin-2-one
CID 171660954

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]-1-methyl-5-propan-2-ylpyridin-2-one?
The IUPAC name of 4-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]-1-methyl-5-propan-2-ylpyridin-2-one (CID 177314369) is 4-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]-1-methyl-5-propan-2-ylpyridin-2-one.
What is the SMILES notation for 4-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]-1-methyl-5-propan-2-ylpyridin-2-one?
The canonical SMILES for 4-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]-1-methyl-5-propan-2-ylpyridin-2-one is CC(C)c1cn(C)c(=O)cc1C#Cc1nc(Cl)ncc1Cl.
What is the InChIKey of 4-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]-1-methyl-5-propan-2-ylpyridin-2-one?
The InChIKey is VUARNROEFQJAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3O/c1-9(2)11-8-20(3)14(21)6-10(11)4-5-13-12(16)7-18-15(17)19-13/h6-9H,1-3H3.
What are the key properties of 4-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]-1-methyl-5-propan-2-ylpyridin-2-one?
4-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]-1-methyl-5-propan-2-ylpyridin-2-one has a molecular weight of 322.20 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dichloropyrimidin-4-yl)ethynyl]-1-methyl-5-propan-2-ylpyridin-2-one is sourced from PubChem (CID 177314369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).