2-(3-fluoro-4-pentylphenyl)-5-(4-hexylcyclohexyl)pyrimidine

C27H39FN2 — CID 21270888

IUPAC2-(3-fluoro-4-pentylphenyl)-5-(4-hexylcyclohexyl)pyrimidine
SMILESCCCCCCC1CCC(c2cnc(-c3ccc(CCCCC)c(F)c3)nc2)CC1
InChIInChI=1S/C27H39FN2/c1-3-5-7-9-10-21-12-14-22(15-13-21)25-19-29-27(30-20-25)24-17-16-23(26(28)18-24)11-8-6-4-2/h16-22H,3-15H2,1-2H3
InChIKeyCLEYFPVAJZPNNX-UHFFFAOYSA-N
MW410.62 g/mol
LogP8.26
Rot. Bonds11

About 2-(3-fluoro-4-pentylphenyl)-5-(4-hexylcyclohexyl)pyrimidine

2-(3-fluoro-4-pentylphenyl)-5-(4-hexylcyclohexyl)pyrimidine (PubChem CID 21270888) has the molecular formula C27H39FN2 and a molecular weight of 410.62 g/mol. Its IUPAC name is 2-(3-fluoro-4-pentylphenyl)-5-(4-hexylcyclohexyl)pyrimidine.

Molecular Properties

Compound Name2-(3-fluoro-4-pentylphenyl)-5-(4-hexylcyclohexyl)pyrimidine
PubChem CID21270888
Molecular FormulaC27H39FN2
Molecular Weight410.62 g/mol
Exact Mass410.31
IUPAC Name2-(3-fluoro-4-pentylphenyl)-5-(4-hexylcyclohexyl)pyrimidine
SMILESCCCCCCC1CCC(c2cnc(-c3ccc(CCCCC)c(F)c3)nc2)CC1
InChIInChI=1S/C27H39FN2/c1-3-5-7-9-10-21-12-14-22(15-13-21)25-19-29-27(30-20-25)24-17-16-23(26(28)18-24)11-8-6-4-2/h16-22H,3-15H2,1-2H3
InChIKeyCLEYFPVAJZPNNX-UHFFFAOYSA-N
XLogP8.26
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.62
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-butylcyclohexyl)-2-(3-fluoro-4-hexylphenyl)pyrimidine
CID 21270920
2-(3,4-difluorophenyl)-5-[4-(4-nonylcyclohexyl)phenyl]pyrimidine
CID 18650816
2-[4-(4-butylcyclohexyl)-3-fluorophenyl]-5-octylpyrimidine
CID 21271038
5-(4-butylcyclohexyl)-2-[4-(3,4-difluorophenyl)-3-fluorophenyl]pyrimidine
CID 20708946
2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine
CID 21270948
5-(4-butylcyclohexyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine
CID 15114350
5-(4-heptylcyclohexyl)-2-(4-methoxyphenyl)pyrimidine
CID 19839897
2-(4-heptoxyphenyl)-5-(4-heptylcyclohexyl)pyrimidine;2-(4-heptoxyphenyl)-5-(4-pentylcyclohexyl)pyrimidine
CID 160954662
2-(4-butyl-3-fluorophenyl)-5-hexylpyrimidine
CID 21270967
1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 151118994
2,3-difluoro-5-[4-(4-hexylcyclohexyl)phenyl]pyridine
CID 67688057
2-(4-fluorophenyl)-5-[4-(4-octylcyclohexyl)phenyl]pyrimidine
CID 18650826

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-pentylphenyl)-5-(4-hexylcyclohexyl)pyrimidine?
The IUPAC name of 2-(3-fluoro-4-pentylphenyl)-5-(4-hexylcyclohexyl)pyrimidine (CID 21270888) is 2-(3-fluoro-4-pentylphenyl)-5-(4-hexylcyclohexyl)pyrimidine.
What is the SMILES notation for 2-(3-fluoro-4-pentylphenyl)-5-(4-hexylcyclohexyl)pyrimidine?
The canonical SMILES for 2-(3-fluoro-4-pentylphenyl)-5-(4-hexylcyclohexyl)pyrimidine is CCCCCCC1CCC(c2cnc(-c3ccc(CCCCC)c(F)c3)nc2)CC1.
What is the InChIKey of 2-(3-fluoro-4-pentylphenyl)-5-(4-hexylcyclohexyl)pyrimidine?
The InChIKey is CLEYFPVAJZPNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FN2/c1-3-5-7-9-10-21-12-14-22(15-13-21)25-19-29-27(30-20-25)24-17-16-23(26(28)18-24)11-8-6-4-2/h16-22H,3-15H2,1-2H3.
What are the key properties of 2-(3-fluoro-4-pentylphenyl)-5-(4-hexylcyclohexyl)pyrimidine?
2-(3-fluoro-4-pentylphenyl)-5-(4-hexylcyclohexyl)pyrimidine has a molecular weight of 410.62 g/mol, XLogP of 8.26, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-pentylphenyl)-5-(4-hexylcyclohexyl)pyrimidine is sourced from PubChem (CID 21270888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).