2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethyl]pyrimidine

C20H22ClFN2 — CID 67610566

IUPAC2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethyl]pyrimidine
SMILESC=CC1CCC(CCc2cnc(-c3ccc(Cl)c(F)c3)nc2)CC1
InChIInChI=1S/C20H22ClFN2/c1-2-14-3-5-15(6-4-14)7-8-16-12-23-20(24-13-16)17-9-10-18(21)19(22)11-17/h2,9-15H,1,3-8H2
InChIKeyGSWQPTRMUOMHJF-UHFFFAOYSA-N
MW344.86 g/mol
LogP5.86
Rot. Bonds5

About 2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethyl]pyrimidine

2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethyl]pyrimidine (PubChem CID 67610566) has the molecular formula C20H22ClFN2 and a molecular weight of 344.86 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethyl]pyrimidine.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethyl]pyrimidine
PubChem CID67610566
Molecular FormulaC20H22ClFN2
Molecular Weight344.86 g/mol
Exact Mass344.15
IUPAC Name2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethyl]pyrimidine
SMILESC=CC1CCC(CCc2cnc(-c3ccc(Cl)c(F)c3)nc2)CC1
InChIInChI=1S/C20H22ClFN2/c1-2-14-3-5-15(6-4-14)7-8-16-12-23-20(24-13-16)17-9-10-18(21)19(22)11-17/h2,9-15H,1,3-8H2
InChIKeyGSWQPTRMUOMHJF-UHFFFAOYSA-N
XLogP5.86
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.86
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-(3-chloro-4-fluorophenyl)pyrimidine
CID 67610515
2-(4-chloro-3-fluorophenyl)-5-propylpyrimidine
CID 23179827
5-[2-(4-but-2-enylcyclohexyl)ethyl]-2-(3,4-difluorophenyl)pyrimidine
CID 57168310
1-chloro-4-[2-[4-[(E)-2-chloroethenyl]cyclohexyl]ethyl]-2-fluorobenzene
CID 18656204
5-but-3-enyl-2-(3,4-difluorophenyl)pyrimidine
CID 19380417
2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethynyl]pyridine
CID 19386236
2-[2-(3-chloro-4-fluorophenyl)pyrimidin-5-yl]ethanamine
CID 63087706
2-(4-chloro-3-fluorophenyl)-5-[2-(4-prop-1-enylcyclohexyl)ethynyl]pyrimidine
CID 54187770
2-[4-(4-butylcyclohexyl)-3-fluorophenyl]-5-octylpyrimidine
CID 21271038
4-[2-[6-(4-chlorophenyl)-3-pyridinyl]ethyl]cyclohexane-1-carbaldehyde
CID 19094948
5-but-3-enyl-2-(4-chlorophenyl)pyrimidine
CID 19380445
1-[4-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]phenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607090

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethyl]pyrimidine?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethyl]pyrimidine (CID 67610566) is 2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethyl]pyrimidine.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethyl]pyrimidine?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethyl]pyrimidine is C=CC1CCC(CCc2cnc(-c3ccc(Cl)c(F)c3)nc2)CC1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethyl]pyrimidine?
The InChIKey is GSWQPTRMUOMHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2/c1-2-14-3-5-15(6-4-14)7-8-16-12-23-20(24-13-16)17-9-10-18(21)19(22)11-17/h2,9-15H,1,3-8H2.
What are the key properties of 2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethyl]pyrimidine?
2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethyl]pyrimidine has a molecular weight of 344.86 g/mol, XLogP of 5.86, 5 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-ethenylcyclohexyl)ethyl]pyrimidine is sourced from PubChem (CID 67610566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).