5-[2-(4-but-2-enylcyclohexyl)ethyl]-2-(3,4-difluorophenyl)pyrimidine

C22H26F2N2 — CID 57168310

IUPAC5-[2-(4-but-2-enylcyclohexyl)ethyl]-2-(3,4-difluorophenyl)pyrimidine
SMILESCC=CCC1CCC(CCc2cnc(-c3ccc(F)c(F)c3)nc2)CC1
InChIInChI=1S/C22H26F2N2/c1-2-3-4-16-5-7-17(8-6-16)9-10-18-14-25-22(26-15-18)19-11-12-20(23)21(24)13-19/h2-3,11-17H,4-10H2,1H3
InChIKeyMJUBACLZYRSHIR-UHFFFAOYSA-N
MW356.46 g/mol
LogP6.13
Rot. Bonds6

About 5-[2-(4-but-2-enylcyclohexyl)ethyl]-2-(3,4-difluorophenyl)pyrimidine

5-[2-(4-but-2-enylcyclohexyl)ethyl]-2-(3,4-difluorophenyl)pyrimidine (PubChem CID 57168310) has the molecular formula C22H26F2N2 and a molecular weight of 356.46 g/mol. Its IUPAC name is 5-[2-(4-but-2-enylcyclohexyl)ethyl]-2-(3,4-difluorophenyl)pyrimidine.

Molecular Properties

Compound Name5-[2-(4-but-2-enylcyclohexyl)ethyl]-2-(3,4-difluorophenyl)pyrimidine
PubChem CID57168310
Molecular FormulaC22H26F2N2
Molecular Weight356.46 g/mol
Exact Mass356.21
IUPAC Name5-[2-(4-but-2-enylcyclohexyl)ethyl]-2-(3,4-difluorophenyl)pyrimidine
SMILESCC=CCC1CCC(CCc2cnc(-c3ccc(F)c(F)c3)nc2)CC1
InChIInChI=1S/C22H26F2N2/c1-2-3-4-16-5-7-17(8-6-16)9-10-18-14-25-22(26-15-18)19-11-12-20(23)21(24)13-19/h2-3,11-17H,4-10H2,1H3
InChIKeyMJUBACLZYRSHIR-UHFFFAOYSA-N
XLogP6.13
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.46
LogP ≤ 56.13
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
5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-1,2,3-trifluorobenzene
CID 67588710
2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethyl]pyrimidine
CID 67610566
5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 67589559
5-[4-[(E)-but-2-enyl]cyclohexyl]-2-(3,4-dichlorophenyl)pyrimidine
CID 67569946
CID 22404137
CID 22404137
5-but-3-enyl-2-(3,4-difluorophenyl)pyrimidine
CID 19380417
4-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1,2-difluorobenzene
CID 14993447
2-[4-(4-butylcyclohexyl)-3-fluorophenyl]-5-octylpyrimidine
CID 21271038
2-(3,4-difluorophenyl)-5-[2-(4-propylcyclohexyl)ethynyl]pyrimidine
CID 19386309
5-(4-butylcyclohexyl)-2-[4-(3,4-difluorophenyl)-3-fluorophenyl]pyrimidine
CID 20708946
2-(3,4-difluorophenyl)-5-[4-(4-nonylcyclohexyl)phenyl]pyrimidine
CID 18650816

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-but-2-enylcyclohexyl)ethyl]-2-(3,4-difluorophenyl)pyrimidine?
The IUPAC name of 5-[2-(4-but-2-enylcyclohexyl)ethyl]-2-(3,4-difluorophenyl)pyrimidine (CID 57168310) is 5-[2-(4-but-2-enylcyclohexyl)ethyl]-2-(3,4-difluorophenyl)pyrimidine.
What is the SMILES notation for 5-[2-(4-but-2-enylcyclohexyl)ethyl]-2-(3,4-difluorophenyl)pyrimidine?
The canonical SMILES for 5-[2-(4-but-2-enylcyclohexyl)ethyl]-2-(3,4-difluorophenyl)pyrimidine is CC=CCC1CCC(CCc2cnc(-c3ccc(F)c(F)c3)nc2)CC1.
What is the InChIKey of 5-[2-(4-but-2-enylcyclohexyl)ethyl]-2-(3,4-difluorophenyl)pyrimidine?
The InChIKey is MJUBACLZYRSHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2/c1-2-3-4-16-5-7-17(8-6-16)9-10-18-14-25-22(26-15-18)19-11-12-20(23)21(24)13-19/h2-3,11-17H,4-10H2,1H3.
What are the key properties of 5-[2-(4-but-2-enylcyclohexyl)ethyl]-2-(3,4-difluorophenyl)pyrimidine?
5-[2-(4-but-2-enylcyclohexyl)ethyl]-2-(3,4-difluorophenyl)pyrimidine has a molecular weight of 356.46 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-but-2-enylcyclohexyl)ethyl]-2-(3,4-difluorophenyl)pyrimidine is sourced from PubChem (CID 57168310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).