2-(4-chloro-3-fluorophenyl)-5-[2-(4-prop-1-enylcyclohexyl)ethynyl]pyrimidine

C21H20ClFN2 — CID 54187770

IUPAC2-(4-chloro-3-fluorophenyl)-5-[2-(4-prop-1-enylcyclohexyl)ethynyl]pyrimidine
SMILESCC=CC1CCC(C#Cc2cnc(-c3ccc(Cl)c(F)c3)nc2)CC1
InChIInChI=1S/C21H20ClFN2/c1-2-3-15-4-6-16(7-5-15)8-9-17-13-24-21(25-14-17)18-10-11-19(22)20(23)12-18/h2-3,10-16H,4-7H2,1H3
InChIKeyPGHNZZZAWJVOMV-UHFFFAOYSA-N
MW354.86 g/mol
LogP5.67
Rot. Bonds2

About 2-(4-chloro-3-fluorophenyl)-5-[2-(4-prop-1-enylcyclohexyl)ethynyl]pyrimidine

2-(4-chloro-3-fluorophenyl)-5-[2-(4-prop-1-enylcyclohexyl)ethynyl]pyrimidine (PubChem CID 54187770) has the molecular formula C21H20ClFN2 and a molecular weight of 354.86 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-5-[2-(4-prop-1-enylcyclohexyl)ethynyl]pyrimidine.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-5-[2-(4-prop-1-enylcyclohexyl)ethynyl]pyrimidine
PubChem CID54187770
Molecular FormulaC21H20ClFN2
Molecular Weight354.86 g/mol
Exact Mass354.13
IUPAC Name2-(4-chloro-3-fluorophenyl)-5-[2-(4-prop-1-enylcyclohexyl)ethynyl]pyrimidine
SMILESCC=CC1CCC(C#Cc2cnc(-c3ccc(Cl)c(F)c3)nc2)CC1
InChIInChI=1S/C21H20ClFN2/c1-2-3-15-4-6-16(7-5-15)8-9-17-13-24-21(25-14-17)18-10-11-19(22)20(23)12-18/h2-3,10-16H,4-7H2,1H3
InChIKeyPGHNZZZAWJVOMV-UHFFFAOYSA-N
XLogP5.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.86
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(E)-pent-1-enyl]cyclohexyl]ethynyl]pyridine
CID 19386307
4-[4-[2-(4-but-1-enylcyclohexyl)ethynyl]phenyl]-1-chloro-2-fluorobenzene
CID 54507419
2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethynyl]pyridine
CID 19386236
1-chloro-4-[4-[2-(4-prop-1-enylcyclohexyl)ethynyl]phenyl]benzene
CID 54513787
5-[2-(5-but-2-enyl-1,3-dioxan-2-yl)ethynyl]-2-(4-chloro-3-fluorophenyl)pyrimidine
CID 57109869
2-(3,4-difluorophenyl)-5-[2-(4-propylcyclohexyl)ethynyl]pyrimidine
CID 19386309
2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethyl]pyrimidine
CID 67610566
1-chloro-2-fluoro-4-[4-[2-(4-pent-4-enylcyclohexyl)ethynyl]phenyl]benzene
CID 19386284
2-(4-chloro-3-fluorophenyl)-5-propylpyrimidine
CID 23179827
2-chloro-1-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]benzene
CID 19095005
5-[2-(4-ethenylcyclohexyl)ethynyl]-2-(4-fluorophenyl)pyridine
CID 19386412
(5-fluoronaphthalen-2-yl) 4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate
CID 139853991

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-5-[2-(4-prop-1-enylcyclohexyl)ethynyl]pyrimidine?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-5-[2-(4-prop-1-enylcyclohexyl)ethynyl]pyrimidine (CID 54187770) is 2-(4-chloro-3-fluorophenyl)-5-[2-(4-prop-1-enylcyclohexyl)ethynyl]pyrimidine.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-5-[2-(4-prop-1-enylcyclohexyl)ethynyl]pyrimidine?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-5-[2-(4-prop-1-enylcyclohexyl)ethynyl]pyrimidine is CC=CC1CCC(C#Cc2cnc(-c3ccc(Cl)c(F)c3)nc2)CC1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-5-[2-(4-prop-1-enylcyclohexyl)ethynyl]pyrimidine?
The InChIKey is PGHNZZZAWJVOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2/c1-2-3-15-4-6-16(7-5-15)8-9-17-13-24-21(25-14-17)18-10-11-19(22)20(23)12-18/h2-3,10-16H,4-7H2,1H3.
What are the key properties of 2-(4-chloro-3-fluorophenyl)-5-[2-(4-prop-1-enylcyclohexyl)ethynyl]pyrimidine?
2-(4-chloro-3-fluorophenyl)-5-[2-(4-prop-1-enylcyclohexyl)ethynyl]pyrimidine has a molecular weight of 354.86 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-5-[2-(4-prop-1-enylcyclohexyl)ethynyl]pyrimidine is sourced from PubChem (CID 54187770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).