5-(4-butylcyclohexyl)-2-(3-fluoro-4-hexylphenyl)pyrimidine

C26H37FN2 — CID 21270920

IUPAC5-(4-butylcyclohexyl)-2-(3-fluoro-4-hexylphenyl)pyrimidine
SMILESCCCCCCc1ccc(-c2ncc(C3CCC(CCCC)CC3)cn2)cc1F
InChIInChI=1S/C26H37FN2/c1-3-5-7-8-10-22-15-16-23(17-25(22)27)26-28-18-24(19-29-26)21-13-11-20(12-14-21)9-6-4-2/h15-21H,3-14H2,1-2H3
InChIKeyNQFFTTARYFEGQF-UHFFFAOYSA-N
MW396.59 g/mol
LogP7.87
Rot. Bonds10

About 5-(4-butylcyclohexyl)-2-(3-fluoro-4-hexylphenyl)pyrimidine

5-(4-butylcyclohexyl)-2-(3-fluoro-4-hexylphenyl)pyrimidine (PubChem CID 21270920) has the molecular formula C26H37FN2 and a molecular weight of 396.59 g/mol. Its IUPAC name is 5-(4-butylcyclohexyl)-2-(3-fluoro-4-hexylphenyl)pyrimidine.

Molecular Properties

Compound Name5-(4-butylcyclohexyl)-2-(3-fluoro-4-hexylphenyl)pyrimidine
PubChem CID21270920
Molecular FormulaC26H37FN2
Molecular Weight396.59 g/mol
Exact Mass396.29
IUPAC Name5-(4-butylcyclohexyl)-2-(3-fluoro-4-hexylphenyl)pyrimidine
SMILESCCCCCCc1ccc(-c2ncc(C3CCC(CCCC)CC3)cn2)cc1F
InChIInChI=1S/C26H37FN2/c1-3-5-7-8-10-22-15-16-23(17-25(22)27)26-28-18-24(19-29-26)21-13-11-20(12-14-21)9-6-4-2/h15-21H,3-14H2,1-2H3
InChIKeyNQFFTTARYFEGQF-UHFFFAOYSA-N
XLogP7.87
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.59
LogP ≤ 57.87
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

2-(3-fluoro-4-pentylphenyl)-5-(4-hexylcyclohexyl)pyrimidine
CID 21270888
2-[4-(4-butylcyclohexyl)-3-fluorophenyl]-5-octylpyrimidine
CID 21271038
5-(4-butylcyclohexyl)-2-[4-(3,4-difluorophenyl)-3-fluorophenyl]pyrimidine
CID 20708946
2-(3,4-difluorophenyl)-5-[4-(4-nonylcyclohexyl)phenyl]pyrimidine
CID 18650816
2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine
CID 21270948
5-(4-butylcyclohexyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine
CID 15114350
5-(4-butylcyclohexyl)-2-(4-nonoxyphenyl)pyrimidine
CID 19839865
2-(4-butyl-3-fluorophenyl)-5-hexylpyrimidine
CID 21270967
1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 151118994
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
3-[2-(4-butylcyclohexyl)ethyl]-6-(3-fluoro-4-pentylphenyl)pyridazine
CID 139778699

Frequently Asked Questions

What is the IUPAC name of 5-(4-butylcyclohexyl)-2-(3-fluoro-4-hexylphenyl)pyrimidine?
The IUPAC name of 5-(4-butylcyclohexyl)-2-(3-fluoro-4-hexylphenyl)pyrimidine (CID 21270920) is 5-(4-butylcyclohexyl)-2-(3-fluoro-4-hexylphenyl)pyrimidine.
What is the SMILES notation for 5-(4-butylcyclohexyl)-2-(3-fluoro-4-hexylphenyl)pyrimidine?
The canonical SMILES for 5-(4-butylcyclohexyl)-2-(3-fluoro-4-hexylphenyl)pyrimidine is CCCCCCc1ccc(-c2ncc(C3CCC(CCCC)CC3)cn2)cc1F.
What is the InChIKey of 5-(4-butylcyclohexyl)-2-(3-fluoro-4-hexylphenyl)pyrimidine?
The InChIKey is NQFFTTARYFEGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN2/c1-3-5-7-8-10-22-15-16-23(17-25(22)27)26-28-18-24(19-29-26)21-13-11-20(12-14-21)9-6-4-2/h15-21H,3-14H2,1-2H3.
What are the key properties of 5-(4-butylcyclohexyl)-2-(3-fluoro-4-hexylphenyl)pyrimidine?
5-(4-butylcyclohexyl)-2-(3-fluoro-4-hexylphenyl)pyrimidine has a molecular weight of 396.59 g/mol, XLogP of 7.87, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butylcyclohexyl)-2-(3-fluoro-4-hexylphenyl)pyrimidine is sourced from PubChem (CID 21270920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).