5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-chloro-3-fluorophenyl)pyrimidine

C20H18ClFN2O2 — CID 57109869

IUPAC5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-chloro-3-fluorophenyl)pyrimidine
SMILESCC=CCC1COC(C#Cc2cnc(-c3ccc(Cl)c(F)c3)nc2)OC1
InChIInChI=1S/C20H18ClFN2O2/c1-2-3-4-15-12-25-19(26-13-15)8-5-14-10-23-20(24-11-14)16-6-7-17(21)18(22)9-16/h2-3,6-7,9-11,15,19H,4,12-13H2,1H3
InChIKeyABEIQFHJDFRBMB-UHFFFAOYSA-N
MW372.83 g/mol
LogP4.24
Rot. Bonds3

About 5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-chloro-3-fluorophenyl)pyrimidine

5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-chloro-3-fluorophenyl)pyrimidine (PubChem CID 57109869) has the molecular formula C20H18ClFN2O2 and a molecular weight of 372.83 g/mol. Its IUPAC name is 5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-chloro-3-fluorophenyl)pyrimidine.

Molecular Properties

Compound Name5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-chloro-3-fluorophenyl)pyrimidine
PubChem CID57109869
Molecular FormulaC20H18ClFN2O2
Molecular Weight372.83 g/mol
Exact Mass372.10
IUPAC Name5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-chloro-3-fluorophenyl)pyrimidine
SMILESCC=CCC1COC(C#Cc2cnc(-c3ccc(Cl)c(F)c3)nc2)OC1
InChIInChI=1S/C20H18ClFN2O2/c1-2-3-4-15-12-25-19(26-13-15)8-5-14-10-23-20(24-11-14)16-6-7-17(21)18(22)9-16/h2-3,6-7,9-11,15,19H,4,12-13H2,1H3
InChIKeyABEIQFHJDFRBMB-UHFFFAOYSA-N
XLogP4.24
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3-fluorophenyl)-5-[2-(4-prop-1-enylcyclohexyl)ethynyl]pyrimidine
CID 54187770
2-[2-[4-(4-chloro-3-fluorophenyl)phenyl]ethynyl]-5-pent-4-enyl-1,3-dioxane
CID 19386475
5-[4-[(E)-but-2-enyl]cyclohexyl]-2-(3,4-dichlorophenyl)pyrimidine
CID 67569946
5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-(3-chloro-4-fluorophenyl)pyrimidine
CID 67610515
5-[2-(4-but-2-enylcyclohexyl)ethyl]-2-(3,4-difluorophenyl)pyrimidine
CID 57168310
2-(3,4-difluorophenyl)-5-[2-(4-propylcyclohexyl)ethynyl]pyrimidine
CID 19386309
2-(4-chloro-3-fluorophenyl)-5-propylpyrimidine
CID 23179827
5-[2-(5-but-3-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-chlorophenyl)pyridine
CID 19386471
2-(3,4-difluorophenyl)-5-pent-1-ynylpyrimidine
CID 23297042
2-(4-chloro-3-fluorophenyl)-5-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethynyl]pyridine
CID 19386307
2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethyl]pyrimidine
CID 67610566
2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethynyl]pyridine
CID 19386236

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-chloro-3-fluorophenyl)pyrimidine?
The IUPAC name of 5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-chloro-3-fluorophenyl)pyrimidine (CID 57109869) is 5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-chloro-3-fluorophenyl)pyrimidine.
What is the SMILES notation for 5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-chloro-3-fluorophenyl)pyrimidine?
The canonical SMILES for 5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-chloro-3-fluorophenyl)pyrimidine is CC=CCC1COC(C#Cc2cnc(-c3ccc(Cl)c(F)c3)nc2)OC1.
What is the InChIKey of 5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-chloro-3-fluorophenyl)pyrimidine?
The InChIKey is ABEIQFHJDFRBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O2/c1-2-3-4-15-12-25-19(26-13-15)8-5-14-10-23-20(24-11-14)16-6-7-17(21)18(22)9-16/h2-3,6-7,9-11,15,19H,4,12-13H2,1H3.
What are the key properties of 5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-chloro-3-fluorophenyl)pyrimidine?
5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-chloro-3-fluorophenyl)pyrimidine has a molecular weight of 372.83 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-chloro-3-fluorophenyl)pyrimidine is sourced from PubChem (CID 57109869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).