2-(4-fluorophenyl)-5-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]pyrimidine

C27H35FN2 — CID 70257548

IUPAC2-(4-fluorophenyl)-5-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]pyrimidine
SMILESC=CCCCC1CCC(C2CCC(c3cnc(-c4ccc(F)cc4)nc3)CC2)CC1
InChIInChI=1S/C27H35FN2/c1-2-3-4-5-20-6-8-21(9-7-20)22-10-12-23(13-11-22)25-18-29-27(30-19-25)24-14-16-26(28)17-15-24/h2,14-23H,1,3-13H2
InChIKeyFIYPZNJBJRAPCN-UHFFFAOYSA-N
MW406.59 g/mol
LogP7.72
Rot. Bonds7

About 2-(4-fluorophenyl)-5-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]pyrimidine

2-(4-fluorophenyl)-5-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]pyrimidine (PubChem CID 70257548) has the molecular formula C27H35FN2 and a molecular weight of 406.59 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]pyrimidine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]pyrimidine
PubChem CID70257548
Molecular FormulaC27H35FN2
Molecular Weight406.59 g/mol
Exact Mass406.28
IUPAC Name2-(4-fluorophenyl)-5-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]pyrimidine
SMILESC=CCCCC1CCC(C2CCC(c3cnc(-c4ccc(F)cc4)nc3)CC2)CC1
InChIInChI=1S/C27H35FN2/c1-2-3-4-5-20-6-8-21(9-7-20)22-10-12-23(13-11-22)25-18-29-27(30-19-25)24-14-16-26(28)17-15-24/h2,14-23H,1,3-13H2
InChIKeyFIYPZNJBJRAPCN-UHFFFAOYSA-N
XLogP7.72
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.59
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-5-(4-pent-4-enylcyclohexyl)pyrimidine
CID 19380559
2-(4-fluorophenyl)-5-[4-(4-octylcyclohexyl)phenyl]pyrimidine
CID 18650826
1,2-difluoro-4-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]benzene
CID 139724806
1,3-difluoro-5-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene
CID 54517135
3-[4-(4-fluorophenyl)phenyl]-9-hex-5-enyl-6-silaspiro[5.5]undecane
CID 139674166
1-fluoro-4-(4-methylcyclohexyl)benzene;1-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene;2-(4-fluorophenyl)-5-methylpyrimidine
CID 162147977
1,2,3-trifluoro-5-(4-pent-4-enylcyclohexyl)benzene
CID 54212260
2-(4-fluorophenyl)-5-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]pyrimidine
CID 18997898
5-(4-butylcyclohexyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine
CID 15114350
2-(4-fluorophenyl)-5-(5-pent-4-enyl-1,3-dioxan-2-yl)pyridine
CID 18648620
2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-(4-pent-4-enylcyclohexyl)pyrimidine
CID 18656262
5-but-3-enyl-2-(4-fluorophenyl)pyrimidine
CID 19899870

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]pyrimidine?
The IUPAC name of 2-(4-fluorophenyl)-5-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]pyrimidine (CID 70257548) is 2-(4-fluorophenyl)-5-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]pyrimidine.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]pyrimidine?
The canonical SMILES for 2-(4-fluorophenyl)-5-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]pyrimidine is C=CCCCC1CCC(C2CCC(c3cnc(-c4ccc(F)cc4)nc3)CC2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)-5-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]pyrimidine?
The InChIKey is FIYPZNJBJRAPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN2/c1-2-3-4-5-20-6-8-21(9-7-20)22-10-12-23(13-11-22)25-18-29-27(30-19-25)24-14-16-26(28)17-15-24/h2,14-23H,1,3-13H2.
What are the key properties of 2-(4-fluorophenyl)-5-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]pyrimidine?
2-(4-fluorophenyl)-5-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]pyrimidine has a molecular weight of 406.59 g/mol, XLogP of 7.72, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]pyrimidine is sourced from PubChem (CID 70257548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).